Ba4Cu8P15
传统材料 TRAMP-ID: mp-1197658 · 空间群: Pbcn (#60)
基础信息
化学式
Ba4Cu8P15
MP-ID
mp-1197658
元素数
3
位点数
216
密度
4.9622
g/cm³
体积
4,075.34
ų
晶胞参数 a
10.1688
Å
晶胞参数 b
14.2088
Å
晶胞参数 c
28.2058
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
Yes
堆积分数
-
能量属性
形成能/原子
-0.47744
eV/atom
能量/原子
-4.98491
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-4.9849
eV/atom
体积/原子
18.87
ų
c/a 比
2.7738
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
0.0018
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
0.525
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-1197658
参考引用
The crystal structure and related material properties of Ba4Cu8P15 were obtained from the Materials Project database (MP-ID: mp-1197658, 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
|
拖拽旋转 · 滚轮缩放 · 右键平移
原始 CIF 数据
# generated using pymatgen
data_Ba4Cu8P15
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.16877340
_cell_length_b 14.20878542
_cell_length_c 28.20581212
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba4Cu8P15
_chemical_formula_sum 'Ba32 Cu64 P120'
_cell_volume 4075.34269165
_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 0.00520428 -0.00000000 0.25000000 1.0
Ba Ba5 1 0.49479572 0.50000000 0.75000000 1.0
Ba Ba6 1 0.99479572 -0.00000000 0.75000000 1.0
Ba Ba7 1 0.50520428 0.50000000 0.25000000 1.0
Ba Ba8 1 0.99114262 0.62178016 0.31502385 1.0
Ba Ba9 1 0.50885738 0.87821984 0.81502385 1.0
Ba Ba10 1 0.50885738 0.12178016 0.68497615 1.0
Ba Ba11 1 0.99114262 0.37821984 0.18497615 1.0
Ba Ba12 1 0.00885738 0.37821984 0.68497615 1.0
Ba Ba13 1 0.49114262 0.12178016 0.18497615 1.0
Ba Ba14 1 0.49114262 0.87821984 0.31502385 1.0
Ba Ba15 1 0.00885738 0.62178016 0.81502385 1.0
Ba Ba16 1 0.00858597 0.87444204 0.44107642 1.0
Ba Ba17 1 0.49141403 0.62555796 0.94107642 1.0
Ba Ba18 1 0.49141403 0.37444204 0.55892358 1.0
Ba Ba19 1 0.00858597 0.12555796 0.05892358 1.0
Ba Ba20 1 0.99141403 0.12555796 0.55892358 1.0
Ba Ba21 1 0.50858597 0.37444204 0.05892358 1.0
Ba Ba22 1 0.50858597 0.62555796 0.44107642 1.0
Ba Ba23 1 0.99141403 0.87444204 0.94107642 1.0
Ba Ba24 1 0.25355482 0.75065108 0.12390174 1.0
Ba Ba25 1 0.24644518 0.74934892 0.62390174 1.0
Ba Ba26 1 0.24644518 0.25065108 0.87609826 1.0
Ba Ba27 1 0.25355482 0.24934892 0.37609826 1.0
Ba Ba28 1 0.74644518 0.24934892 0.87609826 1.0
Ba Ba29 1 0.75355482 0.25065108 0.37609826 1.0
Ba Ba30 1 0.75355482 0.74934892 0.12390174 1.0
Ba Ba31 1 0.74644518 0.75065108 0.62390174 1.0
Cu Cu32 1 0.18482218 0.81353042 0.24941151 1.0
Cu Cu33 1 0.31517782 0.68646958 0.74941151 1.0
Cu Cu34 1 0.31517782 0.31353042 0.75058849 1.0
Cu Cu35 1 0.18482218 0.18646958 0.25058849 1.0
Cu Cu36 1 0.81517782 0.18646958 0.75058849 1.0
Cu Cu37 1 0.68482218 0.31353042 0.25058849 1.0
Cu Cu38 1 0.68482218 0.68646958 0.24941151 1.0
Cu Cu39 1 0.81517782 0.81353042 0.74941151 1.0
Cu Cu40 1 0.31929867 0.99864653 0.40700511 1.0
Cu Cu41 1 0.18070133 0.50135347 0.90700511 1.0
Cu Cu42 1 0.18070133 0.49864653 0.59299489 1.0
Cu Cu43 1 0.31929867 0.00135347 0.09299489 1.0
Cu Cu44 1 0.68070133 0.00135347 0.59299489 1.0
Cu Cu45 1 0.81929867 0.49864653 0.09299489 1.0
Cu Cu46 1 0.81929867 0.50135347 0.40700511 1.0
Cu Cu47 1 0.68070133 0.99864653 0.90700511 1.0
Cu Cu48 1 0.00541107 0.28341566 0.45436905 1.0
Cu Cu49 1 0.49458893 0.21658434 0.95436905 1.0
Cu Cu50 1 0.49458893 0.78341566 0.54563095 1.0
Cu Cu51 1 0.00541107 0.71658434 0.04563095 1.0
Cu Cu52 1 0.99458893 0.71658434 0.54563095 1.0
Cu Cu53 1 0.50541107 0.78341566 0.04563095 1.0
Cu Cu54 1 0.50541107 0.21658434 0.45436905 1.0
Cu Cu55 1 0.99458893 0.28341566 0.95436905 1.0
Cu Cu56 1 0.00315968 0.09299132 0.35711346 1.0
Cu Cu57 1 0.49684032 0.40700868 0.85711346 1.0
Cu Cu58 1 0.49684032 0.59299132 0.64288654 1.0
Cu Cu59 1 0.00315968 0.90700868 0.14288654 1.0
Cu Cu60 1 0.99684032 0.90700868 0.64288654 1.0
Cu Cu61 1 0.50315968 0.59299132 0.14288654 1.0
Cu Cu62 1 0.50315968 0.40700868 0.35711346 1.0
Cu Cu63 1 0.99684032 0.09299132 0.85711346 1.0
Cu Cu64 1 0.99916006 0.62243355 0.18931520 1.0
Cu Cu65 1 0.50083994 0.87756645 0.68931520 1.0
Cu Cu66 1 0.50083994 0.12243355 0.81068480 1.0
Cu Cu67 1 0.99916006 0.37756645 0.31068480 1.0
Cu Cu68 1 0.00083994 0.37756645 0.81068480 1.0
Cu Cu69 1 0.49916006 0.12243355 0.31068480 1.0
Cu Cu70 1 0.49916006 0.87756645 0.18931520 1.0
Cu Cu71 1 0.00083994 0.62243355 0.68931520 1.0
Cu Cu72 1 0.31190109 0.44377821 0.46783175 1.0
Cu Cu73 1 0.18809891 0.05622179 0.96783175 1.0
Cu Cu74 1 0.18809891 0.94377821 0.53216825 1.0
Cu Cu75 1 0.31190109 0.55622179 0.03216825 1.0
Cu Cu76 1 0.68809891 0.55622179 0.53216825 1.0
Cu Cu77 1 0.81190109 0.94377821 0.03216825 1.0
Cu Cu78 1 0.81190109 0.05622179 0.46783175 1.0
Cu Cu79 1 0.68809891 0.44377821 0.96783175 1.0
Cu Cu80 1 0.38025575 0.34792584 0.17270893 1.0
Cu Cu81 1 0.11974425 0.15207416 0.67270893 1.0
Cu Cu82 1 0.11974425 0.84792584 0.82729107 1.0
Cu Cu83 1 0.38025575 0.65207416 0.32729107 1.0
Cu Cu84 1 0.61974425 0.65207416 0.82729107 1.0
Cu Cu85 1 0.88025575 0.84792584 0.32729107 1.0
Cu Cu86 1 0.88025575 0.15207416 0.17270893 1.0
Cu Cu87 1 0.61974425 0.34792584 0.67270893 1.0
Cu Cu88 1 0.62083291 0.84308703 0.42217049 1.0
Cu Cu89 1 0.87916709 0.65691297 0.92217049 1.0
Cu Cu90 1 0.87916709 0.34308703 0.57782951 1.0
Cu Cu91 1 0.62083291 0.15691297 0.07782951 1.0
Cu Cu92 1 0.37916709 0.15691297 0.57782951 1.0
Cu Cu93 1 0.12083291 0.34308703 0.07782951 1.0
Cu Cu94 1 0.12083291 0.65691297 0.42217049 1.0
Cu Cu95 1 0.37916709 0.84308703 0.92217049 1.0
P P96 1 0.00456737 0.40388519 0.39283152 1.0
P P97 1 0.49543263 0.09611481 0.89283152 1.0
P P98 1 0.49543263 0.90388519 0.60716848 1.0
P P99 1 0.00456737 0.59611481 0.10716848 1.0
P P100 1 0.99543263 0.59611481 0.60716848 1.0
P P101 1 0.50456737 0.90388519 0.10716848 1.0
P P102 1 0.50456737 0.09611481 0.39283152 1.0
P P103 1 0.99543263 0.40388519 0.89283152 1.0
P P104 1 0.25548946 0.75146030 0.37551155 1.0
P P105 1 0.24451054 0.74853970 0.87551155 1.0
P P106 1 0.24451054 0.25146030 0.62448845 1.0
P P107 1 0.25548946 0.24853970 0.12448845 1.0
P P108 1 0.74451054 0.24853970 0.62448845 1.0
P P109 1 0.75548946 0.25146030 0.12448845 1.0
P P110 1 0.75548946 0.74853970 0.37551155 1.0
P P111 1 0.74451054 0.75146030 0.87551155 1.0
P P112 1 0.19204228 0.31464031 0.50060567 1.0
P P113 1 0.30795772 0.18535969 0.00060567 1.0
P P114 1 0.30795772 0.81464031 0.49939433 1.0
P P115 1 0.19204228 0.68535969 0.99939433 1.0
P P116 1 0.80795772 0.68535969 0.49939433 1.0
P P117 1 0.69204228 0.81464031 0.99939433 1.0
P P118 1 0.69204228 0.18535969 0.50060567 1.0
P P119 1 0.80795772 0.31464031 0.00060567 1.0
P P120 1 0.18700734 0.99547651 0.34248479 1.0
P P121 1 0.31299266 0.50452349 0.84248479 1.0
P P122 1 0.31299266 0.49547651 0.65751521 1.0
P P123 1 0.18700734 0.00452349 0.15751521 1.0
P P124 1 0.81299266 0.00452349 0.65751521 1.0
P P125 1 0.68700734 0.49547651 0.15751521 1.0
P P126 1 0.68700734 0.50452349 0.34248479 1.0
P P127 1 0.81299266 0.99547651 0.84248479 1.0
P P128 1 0.69456109 0.43687384 0.47013068 1.0
P P129 1 0.80543891 0.06312616 0.97013068 1.0
P P130 1 0.80543891 0.93687384 0.52986932 1.0
P P131 1 0.69456109 0.56312616 0.02986932 1.0
P P132 1 0.30543891 0.56312616 0.52986932 1.0
P P133 1 0.19456109 0.93687384 0.02986932 1.0
P P134 1 0.19456109 0.06312616 0.47013068 1.0
P P135 1 0.30543891 0.43687384 0.97013068 1.0
P P136 1 0.37848800 0.84170815 0.42304651 1.0
P P137 1 0.12151200 0.65829185 0.92304651 1.0
P P138 1 0.12151200 0.34170815 0.57695349 1.0
P P139 1 0.37848800 0.15829185 0.07695349 1.0
P P140 1 0.62151200 0.15829185 0.57695349 1.0
P P141 1 0.87848800 0.34170815 0.07695349 1.0
P P142 1 0.87848800 0.65829185 0.42304651 1.0
P P143 1 0.62151200 0.84170815 0.92304651 1.0
P P144 1 0.00974101 0.87717653 0.06130268 1.0
P P145 1 0.49025899 0.62282347 0.56130268 1.0
P P146 1 0.49025899 0.37717653 0.93869732 1.0
P P147 1 0.00974101 0.12282347 0.43869732 1.0
P P148 1 0.99025899 0.12282347 0.93869732 1.0
P P149 1 0.50974101 0.37717653 0.43869732 1.0
P P150 1 0.50974101 0.62282347 0.06130268 1.0
P P151 1 0.99025899 0.87717653 0.56130268 1.0
P P152 1 0.80614948 0.44499853 0.27854391 1.0
P P153 1 0.69385052 0.05500147 0.77854391 1.0
P P154 1 0.69385052 0.94499853 0.72145609 1.0
P P155 1 0.80614948 0.55500147 0.22145609 1.0
P P156 1 0.19385052 0.55500147 0.72145609 1.0
P P157 1 0.30614948 0.94499853 0.22145609 1.0
P P158 1 0.30614948 0.05500147 0.27854391 1.0
P P159 1 0.19385052 0.44499853 0.77854391 1.0
P P160 1 0.99745487 0.78782058 0.20234690 1.0
P P161 1 0.50254513 0.71217942 0.70234690 1.0
P P162 1 0.50254513 0.28782058 0.79765310 1.0
P P163 1 0.99745487 0.21217942 0.29765310 1.0
P P164 1 0.00254513 0.21217942 0.79765310 1.0
P P165 1 0.49745487 0.28782058 0.29765310 1.0
P P166 1 0.49745487 0.71217942 0.20234690 1.0
P P167 1 0.00254513 0.78782058 0.70234690 1.0
P P168 1 0.69952552 0.93613975 0.21794257 1.0
P P169 1 0.80047448 0.56386025 0.71794257 1.0
P P170 1 0.80047448 0.43613975 0.78205743 1.0
P P171 1 0.69952552 0.06386025 0.28205743 1.0
P P172 1 0.30047448 0.06386025 0.78205743 1.0
P P173 1 0.19952552 0.43613975 0.28205743 1.0
P P174 1 0.19952552 0.56386025 0.21794257 1.0
P P175 1 0.30047448 0.93613975 0.71794257 1.0
P P176 1 0.68665188 0.81205213 0.50023449 1.0
P P177 1 0.81334812 0.68794787 0.00023449 1.0
P P178 1 0.81334812 0.31205213 0.49976551 1.0
P P179 1 0.68665188 0.18794787 0.99976551 1.0
P P180 1 0.31334812 0.18794787 0.49976551 1.0
P P181 1 0.18665188 0.31205213 0.99976551 1.0
P P182 1 0.18665188 0.68794787 0.50023449 1.0
P P183 1 0.31334812 0.81205213 0.00023449 1.0
P P184 1 0.17793475 0.50002154 0.40450254 1.0
P P185 1 0.32206525 0.99997846 0.90450254 1.0
P P186 1 0.32206525 0.00002154 0.59549746 1.0
P P187 1 0.17793475 0.49997846 0.09549746 1.0
P P188 1 0.82206525 0.49997846 0.59549746 1.0
P P189 1 0.67793475 0.00002154 0.09549746 1.0
P P190 1 0.67793475 0.99997846 0.40450254 1.0
P P191 1 0.82206525 0.50002154 0.90450254 1.0
P P192 1 0.82187863 0.81398429 0.24813035 1.0
P P193 1 0.67812137 0.68601571 0.74813035 1.0
P P194 1 0.67812137 0.31398429 0.75186965 1.0
P P195 1 0.82187863 0.18601571 0.25186965 1.0
P P196 1 0.17812137 0.18601571 0.75186965 1.0
P P197 1 0.32187863 0.31398429 0.25186965 1.0
P P198 1 0.32187863 0.68601571 0.24813035 1.0
P P199 1 0.17812137 0.81398429 0.74813035 1.0
P P200 1 0.31283826 0.50444223 0.15777972 1.0
P P201 1 0.18716174 0.99555777 0.65777972 1.0
P P202 1 0.18716174 0.00444223 0.84222028 1.0
P P203 1 0.31283826 0.49555777 0.34222028 1.0
P P204 1 0.68716174 0.49555777 0.84222028 1.0
P P205 1 0.81283826 0.00444223 0.34222028 1.0
P P206 1 0.81283826 0.99555777 0.15777972 1.0
P P207 1 0.68716174 0.50444223 0.65777972 1.0
P P208 1 0.12505052 0.84908003 0.32764662 1.0
P P209 1 0.37494948 0.65091997 0.82764662 1.0
P P210 1 0.37494948 0.34908003 0.67235338 1.0
P P211 1 0.12505052 0.15091997 0.17235338 1.0
P P212 1 0.87494948 0.15091997 0.67235338 1.0
P P213 1 0.62505052 0.34908003 0.17235338 1.0
P P214 1 0.62505052 0.65091997 0.32764662 1.0
P P215 1 0.87494948 0.84908003 0.82764662 1.0