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Cs3La(SmTe3)2

Alexandria ALEX

Alex-ID: agm035069801 · 空间群: C2/m (#12)

基础信息

化学式
Cs3La(SmTe3)2
Alex-ID
agm035069801
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
508.15
ų
晶胞参数 a
11.4427
Å
晶胞参数 b
11.4427
Å
晶胞参数 c
10.4445
Å
α 角
68.72
°
β 角
111.28
°
γ 角
156.42
°

组成

元素组成(原子分数)
组成信息
化学式
Cs3La(SmTe3)2
Cs
3.00 · 25.0%
La
1.00 · 8.3%
Sm
2.00 · 16.7%
Te
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0016
eV/atom
形成能
-1.4353
eV/atom
校正后总能量
-53.0173
eV
原始总能量
-53.0173
eV

电子结构

间接带隙
1.4096
eV
直接带隙
1.5313
eV
费米能级态密度
-0.0001
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_28_spg12

分解产物

CsSmTe2 CsLaTe2

计算时间

2024-11-26 21:19:16.953098

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: agm035069801).

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 agm035069801
data_agm035069801
_cell_length_a     11.44271
_cell_length_b     11.44271
_cell_length_c     10.44445
_cell_angle_alpha  68.71566
_cell_angle_beta   111.28434
_cell_angle_gamma  156.41553
_cell_volume       508.14723
_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 0.50000 0.00000 1.00000
  Cs2 Cs 0.83407 0.16593 0.66739 1.00000
  Cs3 Cs 0.16593 0.83407 0.33261 1.00000
  La1 La 0.50000 0.50000 0.50000 1.00000
  Sm1 Sm 0.83178 0.16822 0.16451 1.00000
  Sm2 Sm 0.16822 0.83178 0.83549 1.00000
  Te1 Te 0.34332 0.65668 0.38088 1.00000
  Te2 Te 0.67930 0.32070 0.05101 1.00000
  Te3 Te 0.65668 0.34332 0.61912 1.00000
  Te4 Te 0.01490 0.98510 0.72506 1.00000
  Te5 Te 0.98510 0.01490 0.27494 1.00000
  Te6 Te 0.32070 0.67930 0.94899 1.00000
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