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Ce2HoErS4

Alexandria ALEX

Alex-ID: agm044777086 · 空间群: Imma (#74)

Alexandria Database API

基础信息

化学式
Ce2HoErS4
Alex-ID
agm044777086
元素数
4
位点数
16
空间群
Imma (#74)
晶系
orthorhombic
体积
348.44
ų
晶胞参数 a
7.8985
Å
晶胞参数 b
7.8985
Å
晶胞参数 c
7.8985
Å
α 角
120.03
°
β 角
119.97
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ce2HoErS4
Ce
4.00 · 25.0%
Ho
2.00 · 12.5%
Er
2.00 · 12.5%
S
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0023
eV/atom
形成能
-2.3487
eV/atom
校正后总能量
-112.6178
eV
原始总能量
-107.3101
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0006
eV
费米能级态密度
22.0469
总磁矩
2.5876
μB

其他信息

原型 ID

ABC2D4_760_spg74

分解产物

Ce2HoS3 CeHo2S3 CeEr2S3

计算时间

2024-12-04 14:45:31

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: agm044777086).

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 agm044777086
data_agm044777086
_cell_length_a     7.89850
_cell_length_b     7.89850
_cell_length_c     7.89850
_cell_angle_alpha  120.03022
_cell_angle_beta   119.96665
_cell_angle_gamma  90.00273
_cell_volume       348.44036
_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 0.50000 0.50000 0.50000 1.00000
  Ce2 Ce 0.50000 0.00000 0.00000 1.00000
  Ce3 Ce 0.00000 0.00000 0.00000 1.00000
  Ce4 Ce 0.50000 0.00000 0.50000 1.00000
  Ho1 Ho 0.50000 0.50000 0.00000 1.00000
  Ho2 Ho 0.00000 0.50000 0.50000 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  Er2 Er 0.00000 0.50000 0.00000 1.00000
  S1 S 0.76443 0.25434 0.51008 1.00000
  S2 S 0.24426 0.25434 0.98992 1.00000
  S3 S 0.75574 0.74566 0.01008 1.00000
  S4 S 0.23557 0.74566 0.48992 1.00000
  S5 S 0.24493 0.25365 0.50872 1.00000
  S6 S 0.24493 0.73622 0.99128 1.00000
  S7 S 0.75507 0.26378 0.00872 1.00000
  S8 S 0.75507 0.74635 0.49129 1.00000
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