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CeYTe2S

Alexandria ALEX

Alex-ID: agm020902765 · 空间群: Cmcm (#63)

基础信息

化学式
CeYTe2S
Alex-ID
agm020902765
元素数
4
位点数
10
空间群
Cmcm (#63)
晶系
orthorhombic
体积
297.14
ų
晶胞参数 a
7.2774
Å
晶胞参数 b
7.2774
Å
晶胞参数 c
9.9528
Å
α 角
90.00
°
β 角
90.00
°
γ 角
145.69
°

组成

元素组成(原子分数)
组成信息
化学式
CeYTe2S
Ce
2.00 · 20.0%
Y
2.00 · 20.0%
Te
4.00 · 40.0%
S
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-1.7651
eV/atom
校正后总能量
-63.2658
eV
原始总能量
-61.9389
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0020
eV
费米能级态密度
14.8987
总磁矩
1.8850
μB

其他信息

原型 ID

ABCD2_2216_spg1

分解产物

Ce2Te3 Y2TeS2

计算时间

2025-01-16 08:10:46

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: agm020902765).

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 agm020902765
data_agm020902765
_cell_length_a     7.27743
_cell_length_b     7.27743
_cell_length_c     9.95278
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  145.68744
_cell_volume       297.13514
_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
  Ce1 Ce 0.22273 0.77727 0.75000 1.00000
  Ce2 Ce 0.77727 0.22273 0.25000 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Y2 Y 0.50000 0.50000 0.00000 1.00000
  Te1 Te 0.85164 0.14836 0.56685 1.00000
  Te2 Te 0.14836 0.85164 0.43315 1.00000
  Te3 Te 0.14836 0.85164 0.06685 1.00000
  Te4 Te 0.85164 0.14836 0.93315 1.00000
  S1 S 0.58652 0.41348 0.75000 1.00000
  S2 S 0.41348 0.58652 0.25000 1.00000
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