CsSm2(WN3)2

Alexandria ALEX

Alex-ID: agm004576320 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

CsSm2(WN3)2

Alex-ID

agm004576320

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

244.55

Å³

晶胞参数 a

6.7815

晶胞参数 b

6.8496

晶胞参数 c

7.1794

α 角

117.81

β 角

89.98

γ 角

60.37

组成

元素组成（原子分数）

组成信息

化学式

CsSm2(WN3)2

1.00 · 9.1%

2.00 · 18.2%

6.00 · 54.5%

能量与稳定性

凸包上方能量

0.3549

eV/atom

形成能

-0.7711

eV/atom

校正后总能量

-92.4067

原始总能量

-92.4067

电子结构

间接带隙

0.0000

直接带隙

0.0977

费米能级态密度

4.3832

总磁矩

0.8896

μB

其他信息

原型 ID

AB2C2D6_23_spg12

分解产物

SmWN3 Sm2WN4 Cs19(W2N5)6 WN

计算时间

2022-06-24 06:28:49.302607

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: agm004576320).

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

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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 agm004576320
data_agm004576320
_cell_length_a     6.78149
_cell_length_b     6.84958
_cell_length_c     7.17937
_cell_angle_alpha  117.80542
_cell_angle_beta   89.97685
_cell_angle_gamma  60.36663
_cell_volume       244.54667
_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 0.50000 0.00000 0.50000 1.00000
  Sm1 Sm 0.82548 0.34916 0.78740 1.00000
  Sm2 Sm 0.17452 0.65084 0.21260 1.00000
  W1 W 0.12215 0.75644 0.80861 1.00000
  W2 W 0.87785 0.24356 0.19139 1.00000
  N1 N 0.41373 0.60852 0.85517 1.00000
  N2 N 0.02096 0.39260 0.14568 1.00000
  N3 N 0.07849 0.84438 0.59596 1.00000
  N4 N 0.97904 0.60740 0.85432 1.00000
  N5 N 0.92151 0.15562 0.40404 1.00000
  N6 N 0.58627 0.39148 0.14483 1.00000

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