Cs10(W2N5)3

Alexandria ALEX

Alex-ID: agm007985804 · 空间群: R-3c (#167)

Alexandria Database API

基础信息

化学式

Cs10(W2N5)3

Alex-ID

agm007985804

元素数

位点数

空间群

R-3c (#167)

晶系

trigonal

体积

1,491.51

Å³

晶胞参数 a

12.3408

晶胞参数 b

12.3408

晶胞参数 c

12.3408

α 角

65.63

β 角

65.63

γ 角

65.63

组成

元素组成（原子分数）

组成信息

化学式

Cs10(W2N5)3

20.00 · 32.3%

12.00 · 19.4%

30.00 · 48.4%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.6876

eV/atom

校正后总能量

-453.7691

原始总能量

-453.7691

电子结构

间接带隙

0.0000

直接带隙

0.0261

费米能级态密度

9.9610

总磁矩

0.0000

μB

其他信息

原型 ID

A6B10C15_0_spg167

分解产物

Cs10(W2N5)3

计算时间

2024-12-22 15:25:30

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: agm007985804).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm007985804
data_agm007985804
_cell_length_a     12.34081
_cell_length_b     12.34081
_cell_length_c     12.34081
_cell_angle_alpha  65.63237
_cell_angle_beta   65.63237
_cell_angle_gamma  65.63237
_cell_volume       1491.50692
_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 0.05660 0.94423 0.67092 1.00000
  Cs2 Cs 0.94423 0.67092 0.05660 1.00000
  Cs3 Cs 0.67092 0.05660 0.94423 1.00000
  Cs4 Cs 0.92227 0.75000 0.57773 1.00000
  Cs5 Cs 0.75000 0.57773 0.92227 1.00000
  Cs6 Cs 0.57773 0.92227 0.75000 1.00000
  Cs7 Cs 0.82908 0.55577 0.44340 1.00000
  Cs8 Cs 0.55577 0.44340 0.82908 1.00000
  Cs9 Cs 0.44340 0.82908 0.55577 1.00000
  Cs10 Cs 0.50000 0.50000 0.50000 1.00000
  Cs11 Cs 0.55660 0.17092 0.44423 1.00000
  Cs12 Cs 0.44423 0.55660 0.17092 1.00000
  Cs13 Cs 0.17092 0.44423 0.55660 1.00000
  Cs14 Cs 0.42227 0.07773 0.25000 1.00000
  Cs15 Cs 0.25000 0.42227 0.07773 1.00000
  Cs16 Cs 0.07773 0.25000 0.42227 1.00000
  Cs17 Cs 0.32908 0.94340 0.05577 1.00000
  Cs18 Cs 0.05577 0.32908 0.94340 1.00000
  Cs19 Cs 0.94340 0.05577 0.32908 1.00000
  Cs20 Cs 0.00000 0.00000 0.00000 1.00000
  W1 W 0.29257 0.75619 0.89869 1.00000
  W2 W 0.89869 0.29257 0.75619 1.00000
  W3 W 0.75619 0.89869 0.29257 1.00000
  W4 W 0.74381 0.20743 0.60131 1.00000
  W5 W 0.79257 0.39869 0.25619 1.00000
  W6 W 0.60131 0.74381 0.20743 1.00000
  W7 W 0.39869 0.25619 0.79257 1.00000
  W8 W 0.20743 0.60131 0.74381 1.00000
  W9 W 0.25619 0.79257 0.39869 1.00000
  W10 W 0.24381 0.10131 0.70743 1.00000
  W11 W 0.10131 0.70743 0.24381 1.00000
  W12 W 0.70743 0.24381 0.10131 1.00000
  N1 N 0.26357 0.93003 0.80573 1.00000
  N2 N 0.93003 0.80573 0.26357 1.00000
  N3 N 0.80573 0.26357 0.93003 1.00000
  N4 N 0.04557 0.60909 0.80964 1.00000
  N5 N 0.17261 0.75000 0.32739 1.00000
  N6 N 0.80964 0.04557 0.60909 1.00000
  N7 N 0.89091 0.45443 0.69036 1.00000
  N8 N 0.75000 0.32739 0.17261 1.00000
  N9 N 0.60909 0.80964 0.04557 1.00000
  N10 N 0.69036 0.89091 0.45443 1.00000
  N11 N 0.32739 0.17261 0.75000 1.00000
  N12 N 0.45443 0.69036 0.89091 1.00000
  N13 N 0.76357 0.30573 0.43003 1.00000
  N14 N 0.69427 0.56997 0.23643 1.00000
  N15 N 0.56997 0.23643 0.69427 1.00000
  N16 N 0.43003 0.76357 0.30573 1.00000
  N17 N 0.30573 0.43003 0.76357 1.00000
  N18 N 0.23643 0.69427 0.56997 1.00000
  N19 N 0.54557 0.30964 0.10909 1.00000
  N20 N 0.67261 0.82739 0.25000 1.00000
  N21 N 0.30964 0.10909 0.54557 1.00000
  N22 N 0.39091 0.19036 0.95443 1.00000
  N23 N 0.25000 0.67261 0.82739 1.00000
  N24 N 0.10909 0.54557 0.30964 1.00000
  N25 N 0.19036 0.95443 0.39091 1.00000
  N26 N 0.82739 0.25000 0.67261 1.00000
  N27 N 0.95443 0.39091 0.19036 1.00000
  N28 N 0.19427 0.73643 0.06997 1.00000
  N29 N 0.06997 0.19427 0.73643 1.00000
  N30 N 0.73643 0.06997 0.19427 1.00000

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