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Ho4CrS7

Alexandria ALEX

Alex-ID: agm003210331 · 空间群: Cm (#8)

基础信息

化学式
Ho4CrS7
Alex-ID
agm003210331
元素数
3
位点数
12
空间群
Cm (#8)
晶系
monoclinic
体积
256.43
ų
晶胞参数 a
6.4735
Å
晶胞参数 b
6.4735
Å
晶胞参数 c
11.3951
Å
α 角
74.49
°
β 角
74.49
°
γ 角
34.01
°

组成

元素组成(原子分数)
组成信息
化学式
Ho4CrS7
Ho
4.00 · 33.3%
Cr
1.00 · 8.3%
S
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.0700
eV/atom
形成能
-2.1569
eV/atom
校正后总能量
-82.7123
eV
原始总能量
-78.0680
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0012
eV
费米能级态密度
2.7808
总磁矩
3.7076
μB

其他信息

原型 ID

AB4C7_25_spg8

分解产物

Ho(Cr3S4)2 Ho2S3 Cr

计算时间

2021-12-04 16:14:48.942601

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: agm003210331).

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 agm003210331
data_agm003210331
_cell_length_a     6.47348
_cell_length_b     6.47348
_cell_length_c     11.39507
_cell_angle_alpha  74.49265
_cell_angle_beta   74.49265
_cell_angle_gamma  34.00861
_cell_volume       256.43494
_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 0.68662 0.68662 0.22158 1.00000
  Ho2 Ho 0.30031 0.30031 0.80820 1.00000
  Ho3 Ho 0.99183 0.99183 0.00670 1.00000
  Ho4 Ho 0.11834 0.11834 0.56419 1.00000
  Cr1 Cr 0.88991 0.88991 0.42354 1.00000
  S1 S 0.75309 0.75309 0.63306 1.00000
  S2 S 0.27837 0.27837 0.35476 1.00000
  S3 S 0.32827 0.32827 0.05690 1.00000
  S4 S 0.65285 0.65285 0.94608 1.00000
  S5 S 0.02793 0.02793 0.22785 1.00000
  S6 S 0.96153 0.96153 0.78305 1.00000
  S7 S 0.51094 0.51094 0.47408 1.00000
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