Ca21(Zn2Sb9)2
Alexandria ALEXAlex-ID: agm005290963 · 空间群: C2/m (#12)
基础信息
化学式
Ca21(Zn2Sb9)2
Alex-ID
agm005290963
元素数
3
位点数
86
空间群
C2/m (#12)
晶系
monoclinic
体积
2,493.38
ų
晶胞参数 a
12.0731
Å
晶胞参数 b
12.0731
Å
晶胞参数 c
17.1328
Å
α 角
88.65
°
β 角
88.65
°
γ 角
87.41
°
组成
元素组成（原子分数）
组成信息
化学式
Ca21(Zn2Sb9)2
Ca
42.00 · 48.8%
Zn
8.00 · 9.3%
Sb
36.00 · 41.9%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-0.9341
eV/atom
校正后总能量
-323.0548
eV
原始总能量
-323.0548
eV
电子结构
间接带隙
0.7104
eV
直接带隙
0.7104
eV
费米能级态密度
-0.4075
总磁矩
0.0000
μB
其他信息
原型 ID
A4B18C21_2_spg12
分解产物
Ca21(Zn2Sb9)2
计算时间
2023-04-28 06:37:41.120411
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: agm005290963).
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 agm005290963
data_agm005290963
_cell_length_a 12.07305
_cell_length_b 12.07305
_cell_length_c 17.13277
_cell_angle_alpha 88.65280
_cell_angle_beta 88.65280
_cell_angle_gamma 87.40903
_cell_volume 2493.37543
_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 0.07163 0.75891 0.35117 1.00000
Ca2 Ca 0.75891 0.07163 0.35117 1.00000
Ca3 Ca 0.92837 0.24109 0.64883 1.00000
Ca4 Ca 0.24109 0.92837 0.64883 1.00000
Ca5 Ca 0.07639 0.75135 0.14596 1.00000
Ca6 Ca 0.75135 0.07639 0.14596 1.00000
Ca7 Ca 0.92361 0.24865 0.85404 1.00000
Ca8 Ca 0.24865 0.92361 0.85404 1.00000
Ca9 Ca 0.00803 0.76920 0.57681 1.00000
Ca10 Ca 0.76920 0.00803 0.57681 1.00000
Ca11 Ca 0.99197 0.23080 0.42319 1.00000
Ca12 Ca 0.23080 0.99197 0.42319 1.00000
Ca13 Ca 0.25604 0.50982 0.05725 1.00000
Ca14 Ca 0.50982 0.25604 0.05725 1.00000
Ca15 Ca 0.74396 0.49018 0.94275 1.00000
Ca16 Ca 0.49018 0.74396 0.94275 1.00000
Ca17 Ca 0.17966 0.50489 0.43542 1.00000
Ca18 Ca 0.50489 0.17966 0.43542 1.00000
Ca19 Ca 0.82034 0.49511 0.56458 1.00000
Ca20 Ca 0.49511 0.82034 0.56458 1.00000
Ca21 Ca 0.07465 0.41831 0.24286 1.00000
Ca22 Ca 0.41831 0.07465 0.24286 1.00000
Ca23 Ca 0.92535 0.58169 0.75714 1.00000
Ca24 Ca 0.58169 0.92535 0.75714 1.00000
Ca25 Ca 0.00391 0.26979 0.05862 1.00000
Ca26 Ca 0.26979 0.00391 0.05862 1.00000
Ca27 Ca 0.99609 0.73021 0.94138 1.00000
Ca28 Ca 0.73021 0.99609 0.94138 1.00000
Ca29 Ca 0.74312 0.40271 0.15723 1.00000
Ca30 Ca 0.40271 0.74312 0.15723 1.00000
Ca31 Ca 0.25688 0.59729 0.84277 1.00000
Ca32 Ca 0.59729 0.25688 0.84277 1.00000
Ca33 Ca 0.67747 0.42963 0.38245 1.00000
Ca34 Ca 0.42963 0.67747 0.38245 1.00000
Ca35 Ca 0.32253 0.57037 0.61755 1.00000
Ca36 Ca 0.57037 0.32253 0.61755 1.00000
Ca37 Ca 0.74649 0.74649 0.41895 1.00000
Ca38 Ca 0.25351 0.25351 0.58105 1.00000
Ca39 Ca 0.73524 0.73524 0.09376 1.00000
Ca40 Ca 0.26476 0.26476 0.90624 1.00000
Ca41 Ca 0.40861 0.40861 0.25374 1.00000
Ca42 Ca 0.59139 0.59139 0.74626 1.00000
Zn1 Zn 0.85666 0.61375 0.24677 1.00000
Zn2 Zn 0.61375 0.85666 0.24677 1.00000
Zn3 Zn 0.14334 0.38625 0.75323 1.00000
Zn4 Zn 0.38625 0.14334 0.75323 1.00000
Zn5 Zn 0.99994 0.99994 0.79786 1.00000
Zn6 Zn 0.00006 0.00006 0.20214 1.00000
Zn7 Zn 0.84648 0.84648 0.75705 1.00000
Zn8 Zn 0.15352 0.15352 0.24295 1.00000
Sb1 Sb 0.94943 0.94943 0.43490 1.00000
Sb2 Sb 0.05057 0.05057 0.56510 1.00000
Sb3 Sb 0.93763 0.93763 0.05710 1.00000
Sb4 Sb 0.06237 0.06237 0.94290 1.00000
Sb5 Sb 0.57523 0.57523 0.53617 1.00000
Sb6 Sb 0.42477 0.42477 0.46383 1.00000
Sb7 Sb 0.53662 0.53662 0.07694 1.00000
Sb8 Sb 0.46338 0.46338 0.92306 1.00000
Sb9 Sb 0.23938 0.60311 0.25600 1.00000
Sb10 Sb 0.60311 0.23938 0.25600 1.00000
Sb11 Sb 0.76062 0.39689 0.74400 1.00000
Sb12 Sb 0.39689 0.76062 0.74400 1.00000
Sb13 Sb 0.94211 0.54457 0.09690 1.00000
Sb14 Sb 0.54457 0.94211 0.09690 1.00000
Sb15 Sb 0.05789 0.45543 0.90310 1.00000
Sb16 Sb 0.45543 0.05789 0.90310 1.00000
Sb17 Sb 0.92704 0.53373 0.38927 1.00000
Sb18 Sb 0.53373 0.92704 0.38927 1.00000
Sb19 Sb 0.07296 0.46627 0.61073 1.00000
Sb20 Sb 0.46627 0.07296 0.61073 1.00000
Sb21 Sb 0.92813 0.21126 0.24075 1.00000
Sb22 Sb 0.21126 0.92813 0.24075 1.00000
Sb23 Sb 0.07187 0.78874 0.75925 1.00000
Sb24 Sb 0.78874 0.07187 0.75925 1.00000
Sb25 Sb 0.84741 0.84741 0.25274 1.00000
Sb26 Sb 0.15259 0.15259 0.74726 1.00000
Sb27 Sb 0.75157 0.75157 0.62775 1.00000
Sb28 Sb 0.24843 0.24843 0.37225 1.00000
Sb29 Sb 0.62183 0.62183 0.25876 1.00000
Sb30 Sb 0.37817 0.37817 0.74124 1.00000
Sb31 Sb 0.26053 0.26053 0.11684 1.00000
Sb32 Sb 0.73947 0.73947 0.88316 1.00000
Sb33 Sb 0.24482 0.75518 0.50000 1.00000
Sb34 Sb 0.75518 0.24482 0.50000 1.00000
Sb35 Sb 0.24421 0.75579 0.00000 1.00000
Sb36 Sb 0.75579 0.24421 0.00000 1.00000
