Ba4P15Au8
传统材料 TRAMP-ID: mp-1199731 · 空间群: Pbcn (#60)
基础信息
化学式
Ba4P15Au8
MP-ID
mp-1199731
元素数
3
位点数
216
密度
7.3991
g/cm³
体积
4,649.42
ų
晶胞参数 a
10.6247
Å
晶胞参数 b
14.8586
Å
晶胞参数 c
29.4515
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
空间群
Pbcn
点群
mmm
晶体系统
Orthorhombic
Bravais 格子
oP
稳定性
No
堆积分数
-
能量属性
形成能/原子
-0.46268
eV/atom
能量/原子
-4.72561
eV/atom
凸包距离
0.0209
eV/atom
未修正能量
-4.7256
eV/atom
体积/原子
21.53
ų
c/a 比
2.7720
电子属性
金属性
金属
带隙
0
eV
直接带隙
No
CBM
N/A
eV
磁性属性
磁性
No
总磁矩
0.0109
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000000
μB/ų
弹性属性
弹性数据暂不开放
特征分析
元素组成（原子分数）
组成信息
主元 / 基质元素
P · 0.556
元素家族
N/A
溶质分数
0.444
间隙分数
0.556
ROM 混合特征雷达
评级与分类
评级 Tier
B
评分
0.511
家族
Interstitial Alloy
基质元素
P · 0.556
关联任务
关联的计算任务 ID（1 个）
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-1199731
参考引用
The crystal structure and related material properties of Ba4P15Au8 were obtained from the Materials Project database (MP-ID: mp-1199731, database version v2026.04.13).
文献引用
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
晶体结构 3D 渲染
加载 3D 结构...
样式: Ball & Stick
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拖拽旋转 · 滚轮缩放 · 右键平移
原始 CIF 数据
# generated using pymatgen
data_Ba4P15Au8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.62464955
_cell_length_b 14.85855984
_cell_length_c 29.45150534
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba4P15Au8
_chemical_formula_sum 'Ba32 P120 Au64'
_cell_volume 4649.42053191
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50000000 0.00000000 0.50000000 1.0
Ba Ba1 1 0.00000000 0.50000000 -0.00000000 1.0
Ba Ba2 1 0.00000000 0.50000000 0.50000000 1.0
Ba Ba3 1 0.50000000 0.00000000 -0.00000000 1.0
Ba Ba4 1 0.00479546 0.00000000 0.25000000 1.0
Ba Ba5 1 0.49520454 0.50000000 0.75000000 1.0
Ba Ba6 1 0.99520454 -0.00000000 0.75000000 1.0
Ba Ba7 1 0.50479546 0.50000000 0.25000000 1.0
Ba Ba8 1 0.99091923 0.62419634 0.31289866 1.0
Ba Ba9 1 0.50908077 0.87580366 0.81289866 1.0
Ba Ba10 1 0.50908077 0.12419634 0.68710134 1.0
Ba Ba11 1 0.99091923 0.37580366 0.18710134 1.0
Ba Ba12 1 0.00908077 0.37580366 0.68710134 1.0
Ba Ba13 1 0.49091923 0.12419634 0.18710134 1.0
Ba Ba14 1 0.49091923 0.87580366 0.31289866 1.0
Ba Ba15 1 0.00908077 0.62419634 0.81289866 1.0
Ba Ba16 1 0.00783687 0.87550729 0.43992371 1.0
Ba Ba17 1 0.49216313 0.62449271 0.93992371 1.0
Ba Ba18 1 0.49216313 0.37550729 0.56007629 1.0
Ba Ba19 1 0.00783687 0.12449271 0.06007629 1.0
Ba Ba20 1 0.99216313 0.12449271 0.56007629 1.0
Ba Ba21 1 0.50783687 0.37550729 0.06007629 1.0
Ba Ba22 1 0.50783687 0.62449271 0.43992371 1.0
Ba Ba23 1 0.99216313 0.87550729 0.93992371 1.0
Ba Ba24 1 0.25569583 0.75036625 0.12398359 1.0
Ba Ba25 1 0.24430417 0.74963375 0.62398359 1.0
Ba Ba26 1 0.24430417 0.25036625 0.87601641 1.0
Ba Ba27 1 0.25569583 0.24963375 0.37601641 1.0
Ba Ba28 1 0.74430417 0.24963375 0.87601641 1.0
Ba Ba29 1 0.75569583 0.25036625 0.37601641 1.0
Ba Ba30 1 0.75569583 0.74963375 0.12398359 1.0
Ba Ba31 1 0.74430417 0.75036625 0.62398359 1.0
P P32 1 0.18808839 0.99287637 0.33901730 1.0
P P33 1 0.31191161 0.50712363 0.83901730 1.0
P P34 1 0.31191161 0.49287637 0.66098270 1.0
P P35 1 0.18808839 0.00712363 0.16098270 1.0
P P36 1 0.81191161 0.00712363 0.66098270 1.0
P P37 1 0.68808839 0.49287637 0.16098270 1.0
P P38 1 0.68808839 0.50712363 0.33901730 1.0
P P39 1 0.81191161 0.99287637 0.83901730 1.0
P P40 1 0.30867509 0.50899055 0.15753081 1.0
P P41 1 0.19132491 0.99100945 0.65753081 1.0
P P42 1 0.19132491 0.00899055 0.84246919 1.0
P P43 1 0.30867509 0.49100945 0.34246919 1.0
P P44 1 0.69132491 0.49100945 0.84246919 1.0
P P45 1 0.80867509 0.00899055 0.34246919 1.0
P P46 1 0.80867509 0.99100945 0.15753081 1.0
P P47 1 0.69132491 0.50899055 0.65753081 1.0
P P48 1 0.19833557 0.31242864 0.50335220 1.0
P P49 1 0.30166443 0.18757136 0.00335220 1.0
P P50 1 0.30166443 0.81242864 0.49664780 1.0
P P51 1 0.19833557 0.68757136 0.99664780 1.0
P P52 1 0.80166443 0.68757136 0.49664780 1.0
P P53 1 0.69833557 0.81242864 0.99664780 1.0
P P54 1 0.69833557 0.18757136 0.50335220 1.0
P P55 1 0.80166443 0.31242864 0.00335220 1.0
P P56 1 0.69030087 0.81176167 0.50037752 1.0
P P57 1 0.80969913 0.68823833 0.00037752 1.0
P P58 1 0.80969913 0.31176167 0.49962248 1.0
P P59 1 0.69030087 0.18823833 0.99962248 1.0
P P60 1 0.30969913 0.18823833 0.49962248 1.0
P P61 1 0.19030087 0.31176167 0.99962248 1.0
P P62 1 0.19030087 0.68823833 0.50037752 1.0
P P63 1 0.30969913 0.81176167 0.00037752 1.0
P P64 1 0.17797275 0.49729190 0.40312760 1.0
P P65 1 0.32202725 0.00270810 0.90312760 1.0
P P66 1 0.32202725 0.99729190 0.59687240 1.0
P P67 1 0.17797275 0.50270810 0.09687240 1.0
P P68 1 0.82202725 0.50270810 0.59687240 1.0
P P69 1 0.67797275 0.99729190 0.09687240 1.0
P P70 1 0.67797275 0.00270810 0.40312760 1.0
P P71 1 0.82202725 0.49729190 0.90312760 1.0
P P72 1 0.25707644 0.75726608 0.37536928 1.0
P P73 1 0.24292356 0.74273392 0.87536928 1.0
P P74 1 0.24292356 0.25726608 0.62463072 1.0
P P75 1 0.25707644 0.24273392 0.12463072 1.0
P P76 1 0.74292356 0.24273392 0.62463072 1.0
P P77 1 0.75707644 0.25726608 0.12463072 1.0
P P78 1 0.75707644 0.74273392 0.37536928 1.0
P P79 1 0.74292356 0.75726608 0.87536928 1.0
P P80 1 0.69638910 0.43160023 0.47066969 1.0
P P81 1 0.80361090 0.06839977 0.97066969 1.0
P P82 1 0.80361090 0.93160023 0.52933031 1.0
P P83 1 0.69638910 0.56839977 0.02933031 1.0
P P84 1 0.30361090 0.56839977 0.52933031 1.0
P P85 1 0.19638910 0.93160023 0.02933031 1.0
P P86 1 0.19638910 0.06839977 0.47066969 1.0
P P87 1 0.30361090 0.43160023 0.97066969 1.0
P P88 1 0.01133418 0.40620342 0.39409554 1.0
P P89 1 0.48866582 0.09379658 0.89409554 1.0
P P90 1 0.48866582 0.90620342 0.60590446 1.0
P P91 1 0.01133418 0.59379658 0.10590446 1.0
P P92 1 0.98866582 0.59379658 0.60590446 1.0
P P93 1 0.51133418 0.90620342 0.10590446 1.0
P P94 1 0.51133418 0.09379658 0.39409554 1.0
P P95 1 0.98866582 0.40620342 0.89409554 1.0
P P96 1 0.99804501 0.78830768 0.20356749 1.0
P P97 1 0.50195499 0.71169232 0.70356749 1.0
P P98 1 0.50195499 0.28830768 0.79643251 1.0
P P99 1 0.99804501 0.21169232 0.29643251 1.0
P P100 1 0.00195499 0.21169232 0.79643251 1.0
P P101 1 0.49804501 0.28830768 0.29643251 1.0
P P102 1 0.49804501 0.71169232 0.20356749 1.0
P P103 1 0.00195499 0.78830768 0.70356749 1.0
P P104 1 0.82616686 0.81747064 0.24448576 1.0
P P105 1 0.67383314 0.68252936 0.74448576 1.0
P P106 1 0.67383314 0.31747064 0.75551424 1.0
P P107 1 0.82616686 0.18252936 0.25551424 1.0
P P108 1 0.17383314 0.18252936 0.75551424 1.0
P P109 1 0.32616686 0.31747064 0.25551424 1.0
P P110 1 0.32616686 0.68252936 0.24448576 1.0
P P111 1 0.17383314 0.81747064 0.74448576 1.0
P P112 1 0.01768605 0.87906908 0.05939775 1.0
P P113 1 0.48231395 0.62093092 0.55939775 1.0
P P114 1 0.48231395 0.37906908 0.94060225 1.0
P P115 1 0.01768605 0.12093092 0.44060225 1.0
P P116 1 0.98231395 0.12093092 0.94060225 1.0
P P117 1 0.51768605 0.37906908 0.44060225 1.0
P P118 1 0.51768605 0.62093092 0.05939775 1.0
P P119 1 0.98231395 0.87906908 0.55939775 1.0
P P120 1 0.13057842 0.85178773 0.33004306 1.0
P P121 1 0.36942158 0.64821227 0.83004306 1.0
P P122 1 0.36942158 0.35178773 0.66995694 1.0
P P123 1 0.13057842 0.14821227 0.16995694 1.0
P P124 1 0.86942158 0.14821227 0.66995694 1.0
P P125 1 0.63057842 0.35178773 0.16995694 1.0
P P126 1 0.63057842 0.64821227 0.33004306 1.0
P P127 1 0.86942158 0.85178773 0.83004306 1.0
P P128 1 0.80703480 0.45101747 0.27826922 1.0
P P129 1 0.69296520 0.04898253 0.77826922 1.0
P P130 1 0.69296520 0.95101747 0.72173078 1.0
P P131 1 0.80703480 0.54898253 0.22173078 1.0
P P132 1 0.19296520 0.54898253 0.72173078 1.0
P P133 1 0.30703480 0.95101747 0.22173078 1.0
P P134 1 0.30703480 0.04898253 0.27826922 1.0
P P135 1 0.19296520 0.45101747 0.77826922 1.0
P P136 1 0.37222371 0.83815820 0.42381213 1.0
P P137 1 0.12777629 0.66184180 0.92381213 1.0
P P138 1 0.12777629 0.33815820 0.57618787 1.0
P P139 1 0.37222371 0.16184180 0.07618787 1.0
P P140 1 0.62777629 0.16184180 0.57618787 1.0
P P141 1 0.87222371 0.33815820 0.07618787 1.0
P P142 1 0.87222371 0.66184180 0.42381213 1.0
P P143 1 0.62777629 0.83815820 0.92381213 1.0
P P144 1 0.71011685 0.93325473 0.21609600 1.0
P P145 1 0.78988315 0.56674527 0.71609600 1.0
P P146 1 0.78988315 0.43325473 0.78390400 1.0
P P147 1 0.71011685 0.06674527 0.28390400 1.0
P P148 1 0.28988315 0.06674527 0.78390400 1.0
P P149 1 0.21011685 0.43325473 0.28390400 1.0
P P150 1 0.21011685 0.56674527 0.21609600 1.0
P P151 1 0.28988315 0.93325473 0.71609600 1.0
Au Au152 1 0.18931972 0.81425882 0.25089636 1.0
Au Au153 1 0.31068028 0.68574118 0.75089636 1.0
Au Au154 1 0.31068028 0.31425882 0.74910364 1.0
Au Au155 1 0.18931972 0.18574118 0.24910364 1.0
Au Au156 1 0.81068028 0.18574118 0.74910364 1.0
Au Au157 1 0.68931972 0.31425882 0.24910364 1.0
Au Au158 1 0.68931972 0.68574118 0.25089636 1.0
Au Au159 1 0.81068028 0.81425882 0.75089636 1.0
Au Au160 1 0.31842628 0.99872686 0.40644789 1.0
Au Au161 1 0.18157372 0.50127314 0.90644789 1.0
Au Au162 1 0.18157372 0.49872686 0.59355211 1.0
Au Au163 1 0.31842628 0.00127314 0.09355211 1.0
Au Au164 1 0.68157372 0.00127314 0.59355211 1.0
Au Au165 1 0.81842628 0.49872686 0.09355211 1.0
Au Au166 1 0.81842628 0.50127314 0.40644789 1.0
Au Au167 1 0.68157372 0.99872686 0.90644789 1.0
Au Au168 1 0.00119857 0.62109964 0.18905235 1.0
Au Au169 1 0.49880143 0.87890036 0.68905235 1.0
Au Au170 1 0.49880143 0.12109964 0.81094765 1.0
Au Au171 1 0.00119857 0.37890036 0.31094765 1.0
Au Au172 1 0.99880143 0.37890036 0.81094765 1.0
Au Au173 1 0.50119857 0.12109964 0.31094765 1.0
Au Au174 1 0.50119857 0.87890036 0.18905235 1.0
Au Au175 1 0.99880143 0.62109964 0.68905235 1.0
Au Au176 1 0.31647345 0.44771281 0.46841400 1.0
Au Au177 1 0.18352655 0.05228719 0.96841400 1.0
Au Au178 1 0.18352655 0.94771281 0.53158600 1.0
Au Au179 1 0.31647345 0.55228719 0.03158600 1.0
Au Au180 1 0.68352655 0.55228719 0.53158600 1.0
Au Au181 1 0.81647345 0.94771281 0.03158600 1.0
Au Au182 1 0.81647345 0.05228719 0.46841400 1.0
Au Au183 1 0.68352655 0.44771281 0.96841400 1.0
Au Au184 1 0.00635172 0.09960873 0.35793917 1.0
Au Au185 1 0.49364828 0.40039127 0.85793917 1.0
Au Au186 1 0.49364828 0.59960873 0.64206083 1.0
Au Au187 1 0.00635172 0.90039127 0.14206083 1.0
Au Au188 1 0.99364828 0.90039127 0.64206083 1.0
Au Au189 1 0.50635172 0.59960873 0.14206083 1.0
Au Au190 1 0.50635172 0.40039127 0.35793917 1.0
Au Au191 1 0.99364828 0.09960873 0.85793917 1.0
Au Au192 1 0.01043388 0.28386882 0.45326891 1.0
Au Au193 1 0.48956612 0.21613118 0.95326891 1.0
Au Au194 1 0.48956612 0.78386882 0.54673109 1.0
Au Au195 1 0.01043388 0.71613118 0.04673109 1.0
Au Au196 1 0.98956612 0.71613118 0.54673109 1.0
Au Au197 1 0.51043388 0.78386882 0.04673109 1.0
Au Au198 1 0.51043388 0.21613118 0.45326891 1.0
Au Au199 1 0.98956612 0.28386882 0.95326891 1.0
Au Au200 1 0.38019780 0.34835971 0.17271916 1.0
Au Au201 1 0.11980220 0.15164029 0.67271916 1.0
Au Au202 1 0.11980220 0.84835971 0.82728084 1.0
Au Au203 1 0.38019780 0.65164029 0.32728084 1.0
Au Au204 1 0.61980220 0.65164029 0.82728084 1.0
Au Au205 1 0.88019780 0.84835971 0.32728084 1.0
Au Au206 1 0.88019780 0.15164029 0.17271916 1.0
Au Au207 1 0.61980220 0.34835971 0.67271916 1.0
Au Au208 1 0.61535445 0.84039016 0.42042973 1.0
Au Au209 1 0.88464555 0.65960984 0.92042973 1.0
Au Au210 1 0.88464555 0.34039016 0.57957027 1.0
Au Au211 1 0.61535445 0.15960984 0.07957027 1.0
Au Au212 1 0.38464555 0.15960984 0.57957027 1.0
Au Au213 1 0.11535445 0.34039016 0.07957027 1.0
Au Au214 1 0.11535445 0.65960984 0.42042973 1.0
Au Au215 1 0.38464555 0.84039016 0.92042973 1.0