Cs5Mo21Se23
Alexandria ALEXAlex-ID: agm005283493 · 空间群: P6_3/m (#176)
基础信息
化学式
Cs5Mo21Se23
Alex-ID
agm005283493
元素数
3
位点数
98
空间群
P6_3/m (#176)
晶系
hexagonal
体积
2,541.39
ų
晶胞参数 a
9.8671
Å
晶胞参数 b
9.8671
Å
晶胞参数 c
30.1414
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°
组成
元素组成（原子分数）
组成信息
化学式
Cs5Mo21Se23
Cs
10.00 · 10.2%
Mo
42.00 · 42.9%
Se
46.00 · 46.9%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-0.6958
eV/atom
校正后总能量
-692.2252
eV
原始总能量
-692.2252
eV
电子结构
间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
30.1153
总磁矩
0.0000
μB
其他信息
原型 ID
A5B21C23_0_spg176
分解产物
Cs5Mo21Se23
计算时间
2023-04-19 23:10:30.130031
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: agm005283493).
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 agm005283493
data_agm005283493
_cell_length_a 9.86707
_cell_length_b 9.86707
_cell_length_c 30.14141
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 2541.38852
_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
Cs1 Cs 0.66667 0.33333 0.33306 1.00000
Cs2 Cs 0.00000 0.00000 0.75000 1.00000
Cs3 Cs 0.66667 0.33333 0.16694 1.00000
Cs4 Cs 0.00000 0.00000 0.09158 1.00000
Cs5 Cs 0.33333 0.66667 0.66694 1.00000
Cs6 Cs 0.00000 0.00000 0.90842 1.00000
Cs7 Cs 0.00000 0.00000 0.59158 1.00000
Cs8 Cs 0.00000 0.00000 0.40842 1.00000
Cs9 Cs 0.00000 0.00000 0.25000 1.00000
Cs10 Cs 0.33333 0.66667 0.83306 1.00000
Mo1 Mo 0.49825 0.68700 0.25000 1.00000
Mo2 Mo 0.16839 0.64683 0.17466 1.00000
Mo3 Mo 0.83161 0.35317 0.82534 1.00000
Mo4 Mo 0.50175 0.31300 0.75000 1.00000
Mo5 Mo 0.64633 0.47742 0.97619 1.00000
Mo6 Mo 0.52156 0.16839 0.82534 1.00000
Mo7 Mo 0.47844 0.83161 0.17466 1.00000
Mo8 Mo 0.50179 0.31605 0.90001 1.00000
Mo9 Mo 0.64683 0.47844 0.67466 1.00000
Mo10 Mo 0.81125 0.49825 0.75000 1.00000
Mo11 Mo 0.35317 0.52156 0.32534 1.00000
Mo12 Mo 0.18875 0.50175 0.25000 1.00000
Mo13 Mo 0.35367 0.52258 0.02381 1.00000
Mo14 Mo 0.68395 0.18574 0.90001 1.00000
Mo15 Mo 0.16891 0.64633 0.47619 1.00000
Mo16 Mo 0.52258 0.16891 0.52381 1.00000
Mo17 Mo 0.18574 0.50179 0.09999 1.00000
Mo18 Mo 0.64683 0.47844 0.82534 1.00000
Mo19 Mo 0.50179 0.31605 0.59999 1.00000
Mo20 Mo 0.31605 0.81426 0.09999 1.00000
Mo21 Mo 0.52156 0.16839 0.67466 1.00000
Mo22 Mo 0.64633 0.47742 0.52381 1.00000
Mo23 Mo 0.68395 0.18574 0.59999 1.00000
Mo24 Mo 0.18574 0.50179 0.40001 1.00000
Mo25 Mo 0.68700 0.18875 0.75000 1.00000
Mo26 Mo 0.83161 0.35317 0.67466 1.00000
Mo27 Mo 0.35317 0.52156 0.17466 1.00000
Mo28 Mo 0.35367 0.52258 0.47619 1.00000
Mo29 Mo 0.47742 0.83109 0.02381 1.00000
Mo30 Mo 0.81426 0.49821 0.90001 1.00000
Mo31 Mo 0.83109 0.35367 0.97619 1.00000
Mo32 Mo 0.49821 0.68395 0.40001 1.00000
Mo33 Mo 0.83109 0.35367 0.52381 1.00000
Mo34 Mo 0.31605 0.81426 0.40001 1.00000
Mo35 Mo 0.81426 0.49821 0.59999 1.00000
Mo36 Mo 0.16839 0.64683 0.32534 1.00000
Mo37 Mo 0.31300 0.81125 0.25000 1.00000
Mo38 Mo 0.49821 0.68395 0.09999 1.00000
Mo39 Mo 0.52258 0.16891 0.97619 1.00000
Mo40 Mo 0.47742 0.83109 0.47619 1.00000
Mo41 Mo 0.47844 0.83161 0.32534 1.00000
Mo42 Mo 0.16891 0.64633 0.02381 1.00000
Se1 Se 0.70370 0.04628 0.52904 1.00000
Se2 Se 0.01171 0.63140 0.09891 1.00000
Se3 Se 0.29630 0.95372 0.02904 1.00000
Se4 Se 0.62421 0.61863 0.75000 1.00000
Se5 Se 0.70785 0.04734 0.82477 1.00000
Se6 Se 0.66667 0.33333 0.04351 1.00000
Se7 Se 0.01171 0.63140 0.40109 1.00000
Se8 Se 0.98829 0.36860 0.90109 1.00000
Se9 Se 0.63140 0.61969 0.90109 1.00000
Se10 Se 0.33333 0.66667 0.95649 1.00000
Se11 Se 0.38137 0.00558 0.75000 1.00000
Se12 Se 0.95266 0.66051 0.82477 1.00000
Se13 Se 0.99442 0.37579 0.75000 1.00000
Se14 Se 0.04628 0.34258 0.02904 1.00000
Se15 Se 0.36860 0.38031 0.09891 1.00000
Se16 Se 0.04734 0.33949 0.17523 1.00000
Se17 Se 0.95266 0.66051 0.67523 1.00000
Se18 Se 0.33333 0.66667 0.54351 1.00000
Se19 Se 0.29215 0.95266 0.17523 1.00000
Se20 Se 0.29215 0.95266 0.32477 1.00000
Se21 Se 0.29630 0.95372 0.47096 1.00000
Se22 Se 0.98829 0.36860 0.59891 1.00000
Se23 Se 0.63140 0.61969 0.59891 1.00000
Se24 Se 0.70370 0.04628 0.97096 1.00000
Se25 Se 0.61969 0.98829 0.09891 1.00000
Se26 Se 0.04734 0.33949 0.32477 1.00000
Se27 Se 0.38031 0.01171 0.59891 1.00000
Se28 Se 0.00558 0.62421 0.25000 1.00000
Se29 Se 0.65742 0.70370 0.02904 1.00000
Se30 Se 0.61969 0.98829 0.40109 1.00000
Se31 Se 0.34258 0.29630 0.97096 1.00000
Se32 Se 0.95372 0.65742 0.97096 1.00000
Se33 Se 0.37579 0.38137 0.25000 1.00000
Se34 Se 0.36860 0.38031 0.40109 1.00000
Se35 Se 0.61863 0.99442 0.25000 1.00000
Se36 Se 0.33949 0.29215 0.82477 1.00000
Se37 Se 0.66051 0.70785 0.17523 1.00000
Se38 Se 0.33949 0.29215 0.67523 1.00000
Se39 Se 0.66051 0.70785 0.32477 1.00000
Se40 Se 0.70785 0.04734 0.67523 1.00000
Se41 Se 0.04628 0.34258 0.47096 1.00000
Se42 Se 0.65742 0.70370 0.47096 1.00000
Se43 Se 0.95372 0.65742 0.52904 1.00000
Se44 Se 0.34258 0.29630 0.52904 1.00000
Se45 Se 0.38031 0.01171 0.90109 1.00000
Se46 Se 0.66667 0.33333 0.45649 1.00000
