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HoErCdS4

Alexandria ALEX

Alex-ID: agm063530581 · 空间群: Imma (#74)

Alexandria Database API

基础信息

化学式
HoErCdS4
Alex-ID
agm063530581
元素数
4
位点数
14
空间群
Imma (#74)
晶系
orthorhombic
体积
354.86
ų
晶胞参数 a
7.9471
Å
晶胞参数 b
7.9471
Å
晶胞参数 c
7.9471
Å
α 角
120.05
°
β 角
119.97
°
γ 角
89.98
°

组成

元素组成（原子分数）
组成信息
化学式
HoErCdS4
Ho
2.00 · 14.3%
Er
2.00 · 14.3%
Cd
2.00 · 14.3%
S
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0001
eV/atom
形成能
-2.0539
eV/atom
校正后总能量
-81.9044
eV
原始总能量
-76.5967
eV

电子结构

间接带隙
1.1294
eV
直接带隙
1.1294
eV
费米能级态密度
-0.0041
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD4_543_spg74

分解产物

Er2CdS4 Ho2S3 CdS

计算时间

2024-11-01 08:31:59.677252

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: agm063530581).

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 agm063530581
data_agm063530581
_cell_length_a     7.94714
_cell_length_b     7.94714
_cell_length_c     7.94714
_cell_angle_alpha  120.04887
_cell_angle_beta   119.96870
_cell_angle_gamma  89.98479
_cell_volume       354.86216
_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
  Ho1 Ho 0.00000 0.50000 0.50000 1.00000
  Ho2 Ho 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.50000 0.00000 0.00000 1.00000
  Er2 Er 0.50000 0.50000 0.50000 1.00000
  Cd1 Cd 0.12487 0.87487 0.25000 1.00000
  Cd2 Cd 0.87513 0.12513 0.75000 1.00000
  S1 S 0.72642 0.74262 0.98380 1.00000
  S2 S 0.74119 0.25738 0.48380 1.00000
  S3 S 0.25881 0.74262 0.51620 1.00000
  S4 S 0.27358 0.25738 0.01620 1.00000
  S5 S 0.25831 0.27324 0.51493 1.00000
  S6 S 0.25831 0.74339 0.98507 1.00000
  S7 S 0.74169 0.25661 0.01493 1.00000
  S8 S 0.74169 0.72676 0.48507 1.00000
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