Ba9Ge23O57
传统材料 TRAMP-ID: mp-1202498 · 空间群: Cmc2_1 (#36)
基础信息
化学式
Ba9Ge23O57
MP-ID
mp-1202498
元素数
3
位点数
178
密度
5.3284
g/cm³
体积
2,380.09
ų
晶胞参数 a
11.8867
Å
晶胞参数 b
11.8592
Å
晶胞参数 c
19.5111
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.08
°
空间群
Cmc2_1
点群
mm2
晶体系统
Orthorhombic
Bravais 格子
oC
稳定性
No
堆积分数
-
能量属性
形成能/原子
-2.33054
eV/atom
能量/原子
-6.88823
eV/atom
凸包距离
0.0540
eV/atom
未修正能量
-6.4482
eV/atom
体积/原子
13.37
ų
c/a 比
1.6414
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
Yes
总磁矩
8.0001
μB
磁有序
FM
磁性位点数
8
磁化强度/体积
0.003360
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
O · 0.640
元素家族
N/A
溶质分数
0.360
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
B
评分
0.558
家族
O-rich Multi-Component
基质元素
O · 0.640
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-1202498
参考引用
The crystal structure and related material properties of Ba9Ge23O57 were obtained from the Materials Project database (MP-ID: mp-1202498, 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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原始 CIF 数据
# generated using pymatgen
data_Ba9Ge23O57
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.88670810
_cell_length_b 11.85920093
_cell_length_c 19.51114144
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.07676347
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba9Ge23O57
_chemical_formula_sum 'Ba18 Ge46 O114'
_cell_volume 2380.09273641
_cell_formula_units_Z 2
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 0.00053162 0.67861749 0.76202187 1.0
Ba Ba1 1 0.67783170 0.00000000 0.76218635 1.0
Ba Ba2 1 0.32191413 0.32138251 0.76202187 1.0
Ba Ba3 1 0.99946838 0.32138251 0.26202187 1.0
Ba Ba4 1 0.32216830 1.00000000 0.26218635 1.0
Ba Ba5 1 0.67808587 0.67861749 0.26202187 1.0
Ba Ba6 1 0.00002794 0.68347930 0.55173830 1.0
Ba Ba7 1 0.68372216 0.00000000 0.55170125 1.0
Ba Ba8 1 0.31654864 0.31652070 0.55173830 1.0
Ba Ba9 1 0.99997206 0.31652070 0.05173830 1.0
Ba Ba10 1 0.31627784 1.00000000 0.05170125 1.0
Ba Ba11 1 0.68345136 0.68347930 0.05173830 1.0
Ba Ba12 1 0.00039948 0.69549401 0.97043490 1.0
Ba Ba13 1 0.69460343 0.00000000 0.96976274 1.0
Ba Ba14 1 0.30490547 0.30450599 0.97043490 1.0
Ba Ba15 1 0.99960052 0.30450599 0.47043490 1.0
Ba Ba16 1 0.30539657 1.00000000 0.46976274 1.0
Ba Ba17 1 0.69509453 0.69549401 0.47043490 1.0
Ge Ge18 1 0.00020420 0.00000000 0.49813720 1.0
Ge Ge19 1 0.99979580 1.00000000 0.99813720 1.0
Ge Ge20 1 0.66677500 0.33337369 0.77263774 1.0
Ge Ge21 1 0.33340131 0.66662631 0.77263774 1.0
Ge Ge22 1 0.33322500 0.66662631 0.27263774 1.0
Ge Ge23 1 0.66659869 0.33337369 0.27263774 1.0
Ge Ge24 1 0.66683094 0.33334665 0.52288620 1.0
Ge Ge25 1 0.33348429 0.66665335 0.52288620 1.0
Ge Ge26 1 0.33316906 0.66665335 0.02288620 1.0
Ge Ge27 1 0.66651571 0.33334665 0.02288620 1.0
Ge Ge28 1 0.00004433 0.83771988 0.35407125 1.0
Ge Ge29 1 0.83780052 0.00000000 0.35458063 1.0
Ge Ge30 1 0.16232445 0.16228012 0.35407125 1.0
Ge Ge31 1 0.99995567 0.16228012 0.85407125 1.0
Ge Ge32 1 0.16219948 1.00000000 0.85458063 1.0
Ge Ge33 1 0.83767555 0.83771988 0.85407125 1.0
Ge Ge34 1 0.99897532 0.83343407 0.14390725 1.0
Ge Ge35 1 0.83319191 1.00000000 0.14266210 1.0
Ge Ge36 1 0.16554125 0.16656593 0.14390725 1.0
Ge Ge37 1 0.00102468 0.16656593 0.64390725 1.0
Ge Ge38 1 0.16680809 0.00000000 0.64266210 1.0
Ge Ge39 1 0.83445875 0.83343407 0.64390725 1.0
Ge Ge40 1 0.84809400 0.50991651 0.15030884 1.0
Ge Ge41 1 0.66199690 0.15189653 0.15002662 1.0
Ge Ge42 1 0.48875681 0.33702774 0.15004127 1.0
Ge Ge43 1 0.33817749 0.49008349 0.15030884 1.0
Ge Ge44 1 0.51010037 0.84810347 0.15002662 1.0
Ge Ge45 1 0.15172907 0.66297226 0.15004127 1.0
Ge Ge46 1 0.15190600 0.49008349 0.65030884 1.0
Ge Ge47 1 0.33800310 0.84810347 0.65002662 1.0
Ge Ge48 1 0.51124319 0.66297226 0.65004127 1.0
Ge Ge49 1 0.66182251 0.50991651 0.65030884 1.0
Ge Ge50 1 0.48989963 0.15189653 0.65002662 1.0
Ge Ge51 1 0.84827093 0.33702774 0.65004127 1.0
Ge Ge52 1 0.84537084 0.51495292 0.39123481 1.0
Ge Ge53 1 0.67002466 0.15500304 0.39112744 1.0
Ge Ge54 1 0.48497014 0.33008642 0.39126053 1.0
Ge Ge55 1 0.33041792 0.48504708 0.39123481 1.0
Ge Ge56 1 0.51502162 0.84499696 0.39112744 1.0
Ge Ge57 1 0.15488372 0.66991358 0.39126053 1.0
Ge Ge58 1 0.15462916 0.48504708 0.89123481 1.0
Ge Ge59 1 0.32997534 0.84499696 0.89112744 1.0
Ge Ge60 1 0.51502986 0.66991358 0.89126053 1.0
Ge Ge61 1 0.66958208 0.51495292 0.89123481 1.0
Ge Ge62 1 0.48497838 0.15500304 0.89112744 1.0
Ge Ge63 1 0.84511628 0.33008642 0.89126053 1.0
O O64 1 0.99983743 0.86795210 0.05091972 1.0
O O65 1 0.86670189 1.00000000 0.04962016 1.0
O O66 1 0.13188533 0.13204790 0.05091972 1.0
O O67 1 0.00016257 0.13204790 0.55091972 1.0
O O68 1 0.13329811 0.00000000 0.54962016 1.0
O O69 1 0.86811467 0.86795210 0.55091972 1.0
O O70 1 0.00012832 0.86523437 0.83197239 1.0
O O71 1 0.86563256 1.00000000 0.83088844 1.0
O O72 1 0.13489395 0.13476563 0.83197239 1.0
O O73 1 0.99987168 0.13476563 0.33197239 1.0
O O74 1 0.13436744 0.00000000 0.33088844 1.0
O O75 1 0.86510605 0.86523437 0.33197239 1.0
O O76 1 0.99943869 0.85823183 0.44805306 1.0
O O77 1 0.85826596 0.00000000 0.44845670 1.0
O O78 1 0.14120686 0.14176817 0.44805306 1.0
O O79 1 0.00056131 0.14176817 0.94805306 1.0
O O80 1 0.14173404 1.00000000 0.94845670 1.0
O O81 1 0.85879314 0.85823183 0.94805306 1.0
O O82 1 0.00142735 0.85589563 0.66110563 1.0
O O83 1 0.85634036 0.00000000 0.66438192 1.0
O O84 1 0.14553172 0.14410437 0.66110563 1.0
O O85 1 0.99857265 0.14410437 0.16110563 1.0
O O86 1 0.14365964 1.00000000 0.16438192 1.0
O O87 1 0.85446828 0.85589563 0.16110563 1.0
O O88 1 0.86104957 0.65964208 0.35697978 1.0
O O89 1 0.79930478 0.13966885 0.35767273 1.0
O O90 1 0.34007147 0.19994916 0.35850737 1.0
O O91 1 0.20140750 0.34035792 0.35697978 1.0
O O92 1 0.65963593 0.86033115 0.35767273 1.0
O O93 1 0.14012232 0.80005084 0.35850737 1.0
O O94 1 0.13895043 0.34035792 0.85697978 1.0
O O95 1 0.20069522 0.86033115 0.85767273 1.0
O O96 1 0.65992853 0.80005084 0.85850737 1.0
O O97 1 0.79859250 0.65964208 0.85697978 1.0
O O98 1 0.34036407 0.13966885 0.85767273 1.0
O O99 1 0.85987768 0.19994916 0.85850737 1.0
O O100 1 0.74691733 0.48368212 0.71668935 1.0
O O101 1 0.73580053 0.25286247 0.71621481 1.0
O O102 1 0.51694331 0.26404601 0.71628498 1.0
O O103 1 0.26323520 0.51631788 0.71668935 1.0
O O104 1 0.48293806 0.74713753 0.71621481 1.0
O O105 1 0.25289729 0.73595399 0.71628498 1.0
O O106 1 0.25308267 0.51631788 0.21668935 1.0
O O107 1 0.26419947 0.74713753 0.21621481 1.0
O O108 1 0.48305669 0.73595399 0.21628498 1.0
O O109 1 0.73676480 0.48368212 0.21668935 1.0
O O110 1 0.51706194 0.25286247 0.21621481 1.0
O O111 1 0.74710271 0.26404601 0.21628498 1.0
O O112 1 0.00640519 0.79670360 0.23771667 1.0
O O113 1 0.79574413 1.00000000 0.23765499 1.0
O O114 1 0.20970159 0.20329640 0.23771667 1.0
O O115 1 0.99359481 0.20329640 0.73771667 1.0
O O116 1 0.20425587 0.00000000 0.73765499 1.0
O O117 1 0.79029841 0.79670360 0.73771667 1.0
O O118 1 0.99994751 0.55010388 0.42947781 1.0
O O119 1 0.55049586 0.00000000 0.42948916 1.0
O O120 1 0.44984363 0.44989612 0.42947781 1.0
O O121 1 0.00005249 0.44989612 0.92947781 1.0
O O122 1 0.44950414 1.00000000 0.92948916 1.0
O O123 1 0.55015637 0.55010388 0.92947781 1.0
O O124 1 0.00006201 0.52975417 0.18245495 1.0
O O125 1 0.52953369 1.00000000 0.18249277 1.0
O O126 1 0.47030785 0.47024583 0.18245495 1.0
O O127 1 0.99993799 0.47024583 0.68245495 1.0
O O128 1 0.47046631 0.00000000 0.68249277 1.0
O O129 1 0.52969215 0.52975417 0.68245495 1.0
O O130 1 0.74866333 0.48931473 0.46619874 1.0
O O131 1 0.74069293 0.25197242 0.46616145 1.0
O O132 1 0.51162443 0.25966397 0.46625279 1.0
O O133 1 0.25934860 0.51068527 0.46619874 1.0
O O134 1 0.48872051 0.74802758 0.46616145 1.0
O O135 1 0.25196046 0.74033603 0.46625279 1.0
O O136 1 0.25133667 0.51068527 0.96619874 1.0
O O137 1 0.25930707 0.74802758 0.96616145 1.0
O O138 1 0.48837557 0.74033603 0.96625279 1.0
O O139 1 0.74065140 0.48931473 0.96619874 1.0
O O140 1 0.51127949 0.25197242 0.96616145 1.0
O O141 1 0.74803954 0.25966397 0.96625279 1.0
O O142 1 0.87107059 0.65680421 0.11536045 1.0
O O143 1 0.78473741 0.12864768 0.11436174 1.0
O O144 1 0.34284998 0.21444078 0.11386925 1.0
O O145 1 0.21426637 0.34319579 0.11536045 1.0
O O146 1 0.65608972 0.87135232 0.11436174 1.0
O O147 1 0.12840920 0.78555922 0.11386925 1.0
O O148 1 0.12892941 0.34319579 0.61536045 1.0
O O149 1 0.21526259 0.87135232 0.61436174 1.0
O O150 1 0.65715002 0.78555922 0.61386925 1.0
O O151 1 0.78573363 0.65680421 0.61536045 1.0
O O152 1 0.34391028 0.12864768 0.61436174 1.0
O O153 1 0.87159080 0.21444078 0.61386925 1.0
O O154 1 0.81721933 0.42422306 0.83111265 1.0
O O155 1 0.60683293 0.18273240 0.83102617 1.0
O O156 1 0.57580566 0.39279650 0.83108159 1.0
O O157 1 0.39299627 0.57577694 0.83111265 1.0
O O158 1 0.42410053 0.81726760 0.83102617 1.0
O O159 1 0.18300915 0.60720350 0.83108159 1.0
O O160 1 0.18278067 0.57577694 0.33111265 1.0
O O161 1 0.39316707 0.81726760 0.33102617 1.0
O O162 1 0.42419434 0.60720350 0.33108159 1.0
O O163 1 0.60700373 0.42422306 0.33111265 1.0
O O164 1 0.57589947 0.18273240 0.33102617 1.0
O O165 1 0.81699085 0.39279650 0.33108159 1.0
O O166 1 0.81994782 0.41488567 0.57907520 1.0
O O167 1 0.59491423 0.17983947 0.57879192 1.0
O O168 1 0.58530343 0.40542584 0.57877453 1.0
O O169 1 0.40506214 0.58511433 0.57907520 1.0
O O170 1 0.41507476 0.82016053 0.57879192 1.0
O O171 1 0.17987760 0.59457416 0.57877453 1.0
O O172 1 0.18005218 0.58511433 0.07907520 1.0
O O173 1 0.40508577 0.82016053 0.07879192 1.0
O O174 1 0.41469657 0.59457416 0.07877453 1.0
O O175 1 0.59493786 0.41488567 0.07907520 1.0
O O176 1 0.58492524 0.17983947 0.07879192 1.0
O O177 1 0.82012240 0.40542584 0.07877453 1.0