Ca21(Cd2Bi9)2
Alexandria ALEXAlex-ID: agm005259064 · 空间群: C2/m (#12)
基础信息
化学式
Ca21(Cd2Bi9)2
Alex-ID
agm005259064
元素数
3
位点数
86
空间群
C2/m (#12)
晶系
monoclinic
体积
2,736.89
ų
晶胞参数 a
12.4532
Å
晶胞参数 b
12.4532
Å
晶胞参数 c
17.6799
Å
α 角
88.42
°
β 角
88.42
°
γ 角
87.33
°
组成
元素组成（原子分数）
组成信息
化学式
Ca21(Cd2Bi9)2
Ca
42.00 · 48.8%
Cd
8.00 · 9.3%
Bi
36.00 · 41.9%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-0.7822
eV/atom
校正后总能量
-298.4627
eV
原始总能量
-298.4626
eV
电子结构
间接带隙
0.1755
eV
直接带隙
0.3218
eV
费米能级态密度
1.4304
总磁矩
0.0000
μB
其他信息
原型 ID
A4B18C21_2_spg12
分解产物
Ca21(Cd2Bi9)2
计算时间
2023-04-28 07:34:05.447348
引用参考
Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005259064).
文献引用
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
BibTeX
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}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
# CIF generated by HEAS from Alexandria entry agm005259064
data_agm005259064
_cell_length_a 12.45322
_cell_length_b 12.45322
_cell_length_c 17.67990
_cell_angle_alpha 88.42345
_cell_angle_beta 88.42345
_cell_angle_gamma 87.33042
_cell_volume 2736.88983
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca1 Ca 0.26811 0.26811 0.90660 1.00000
Ca2 Ca 0.73189 0.73189 0.09340 1.00000
Ca3 Ca 0.25061 0.92511 0.85515 1.00000
Ca4 Ca 0.74939 0.07489 0.14485 1.00000
Ca5 Ca 0.07489 0.74939 0.14485 1.00000
Ca6 Ca 0.92511 0.25061 0.85515 1.00000
Ca7 Ca 0.59796 0.25809 0.84625 1.00000
Ca8 Ca 0.40204 0.74191 0.15375 1.00000
Ca9 Ca 0.74191 0.40204 0.15375 1.00000
Ca10 Ca 0.25809 0.59796 0.84625 1.00000
Ca11 Ca 0.24313 0.92811 0.64772 1.00000
Ca12 Ca 0.75687 0.07189 0.35228 1.00000
Ca13 Ca 0.07189 0.75687 0.35228 1.00000
Ca14 Ca 0.92811 0.24313 0.64772 1.00000
Ca15 Ca 0.48809 0.74146 0.94274 1.00000
Ca16 Ca 0.51191 0.25854 0.05726 1.00000
Ca17 Ca 0.25854 0.51191 0.05726 1.00000
Ca18 Ca 0.74146 0.48809 0.94274 1.00000
Ca19 Ca 0.73031 0.99585 0.93819 1.00000
Ca20 Ca 0.26969 0.00415 0.06181 1.00000
Ca21 Ca 0.00415 0.26969 0.06181 1.00000
Ca22 Ca 0.99585 0.73031 0.93819 1.00000
Ca23 Ca 0.57092 0.32049 0.61616 1.00000
Ca24 Ca 0.42908 0.67951 0.38384 1.00000
Ca25 Ca 0.67951 0.42908 0.38384 1.00000
Ca26 Ca 0.32049 0.57092 0.61616 1.00000
Ca27 Ca 0.23213 0.99340 0.42574 1.00000
Ca28 Ca 0.76787 0.00660 0.57426 1.00000
Ca29 Ca 0.00660 0.76787 0.57426 1.00000
Ca30 Ca 0.99340 0.23213 0.42574 1.00000
Ca31 Ca 0.57774 0.92721 0.75675 1.00000
Ca32 Ca 0.42226 0.07279 0.24325 1.00000
Ca33 Ca 0.07279 0.42226 0.24325 1.00000
Ca34 Ca 0.92721 0.57774 0.75675 1.00000
Ca35 Ca 0.59357 0.59357 0.74576 1.00000
Ca36 Ca 0.40643 0.40643 0.25424 1.00000
Ca37 Ca 0.49278 0.81586 0.56698 1.00000
Ca38 Ca 0.50722 0.18414 0.43302 1.00000
Ca39 Ca 0.18414 0.50722 0.43302 1.00000
Ca40 Ca 0.81586 0.49278 0.56698 1.00000
Ca41 Ca 0.25514 0.25514 0.57961 1.00000
Ca42 Ca 0.74486 0.74486 0.42039 1.00000
Cd1 Cd 0.15716 0.15716 0.24605 1.00000
Cd2 Cd 0.84284 0.84284 0.75395 1.00000
Cd3 Cd 0.00444 0.00444 0.20133 1.00000
Cd4 Cd 0.99556 0.99556 0.79867 1.00000
Cd5 Cd 0.39628 0.14341 0.75198 1.00000
Cd6 Cd 0.60372 0.85659 0.24802 1.00000
Cd7 Cd 0.85659 0.60372 0.24802 1.00000
Cd8 Cd 0.14341 0.39628 0.75198 1.00000
Bi1 Bi 0.25195 0.25195 0.37955 1.00000
Bi2 Bi 0.74805 0.74805 0.62045 1.00000
Bi3 Bi 0.46336 0.46336 0.92087 1.00000
Bi4 Bi 0.53664 0.53664 0.07913 1.00000
Bi5 Bi 0.15322 0.15322 0.74381 1.00000
Bi6 Bi 0.84678 0.84678 0.25619 1.00000
Bi7 Bi 0.42371 0.42371 0.46298 1.00000
Bi8 Bi 0.57629 0.57629 0.53702 1.00000
Bi9 Bi 0.77582 0.08486 0.75535 1.00000
Bi10 Bi 0.22418 0.91514 0.24465 1.00000
Bi11 Bi 0.91514 0.22418 0.24465 1.00000
Bi12 Bi 0.08486 0.77582 0.75535 1.00000
Bi13 Bi 0.46872 0.06826 0.60077 1.00000
Bi14 Bi 0.53128 0.93174 0.39923 1.00000
Bi15 Bi 0.93174 0.53128 0.39923 1.00000
Bi16 Bi 0.06826 0.46872 0.60077 1.00000
Bi17 Bi 0.24420 0.75580 0.50000 1.00000
Bi18 Bi 0.75580 0.24420 0.50000 1.00000
Bi19 Bi 0.06932 0.06932 0.94602 1.00000
Bi20 Bi 0.93068 0.93068 0.05398 1.00000
Bi21 Bi 0.73574 0.73574 0.88902 1.00000
Bi22 Bi 0.26426 0.26426 0.11098 1.00000
Bi23 Bi 0.24258 0.75742 0.00000 1.00000
Bi24 Bi 0.75742 0.24258 0.00000 1.00000
Bi25 Bi 0.45845 0.05544 0.90965 1.00000
Bi26 Bi 0.54155 0.94456 0.09035 1.00000
Bi27 Bi 0.94456 0.54155 0.09035 1.00000
Bi28 Bi 0.05544 0.45845 0.90965 1.00000
Bi29 Bi 0.38947 0.38947 0.74066 1.00000
Bi30 Bi 0.61053 0.61053 0.25934 1.00000
Bi31 Bi 0.05226 0.05226 0.56765 1.00000
Bi32 Bi 0.94774 0.94774 0.43235 1.00000
Bi33 Bi 0.39681 0.76040 0.74504 1.00000
Bi34 Bi 0.60319 0.23960 0.25496 1.00000
Bi35 Bi 0.23960 0.60319 0.25496 1.00000
Bi36 Bi 0.76040 0.39681 0.74504 1.00000
