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Cs3Np(SnTe3)2

Alexandria ALEX

Alex-ID: agm004635429 · 空间群: C2/m (#12)

基础信息

化学式
Cs3Np(SnTe3)2
Alex-ID
agm004635429
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
497.80
ų
晶胞参数 a
8.1131
Å
晶胞参数 b
8.1131
Å
晶胞参数 c
9.1309
Å
α 角
98.47
°
β 角
98.47
°
γ 角
119.93
°

组成

元素组成(原子分数)
组成信息
化学式
Cs3Np(SnTe3)2
Cs
3.00 · 25.0%
Np
1.00 · 8.3%
Sn
2.00 · 16.7%
Te
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0283
eV/atom
形成能
-0.6979
eV/atom
校正后总能量
-50.7405
eV
原始总能量
-50.7405
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0018
eV
费米能级态密度
10.1036
总磁矩
-2.0212
μB

其他信息

原型 ID

AB2C3D6_175_spg12

分解产物

NpTe3 Cs2(NpTe2)3 Cs3SnTe3 SnTe

计算时间

2022-06-29 20:37:21.592563

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: agm004635429).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm004635429
data_agm004635429
_cell_length_a     8.11310
_cell_length_b     8.11310
_cell_length_c     9.13086
_cell_angle_alpha  98.47435
_cell_angle_beta   98.47435
_cell_angle_gamma  119.92565
_cell_volume       497.79985
_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 0.17386 0.82614 0.50000 1.00000
  Cs2 Cs 0.82614 0.17386 0.50000 1.00000
  Cs3 Cs 0.50000 0.50000 0.50000 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.33448 0.66552 0.00000 1.00000
  Sn2 Sn 0.66552 0.33448 0.00000 1.00000
  Te1 Te 0.93885 0.62235 0.81533 1.00000
  Te2 Te 0.74712 0.74712 0.18785 1.00000
  Te3 Te 0.06115 0.37765 0.18467 1.00000
  Te4 Te 0.62235 0.93885 0.81533 1.00000
  Te5 Te 0.25288 0.25288 0.81215 1.00000
  Te6 Te 0.37765 0.06115 0.18467 1.00000
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