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CaHf(CrS3)2

Alexandria ALEX

Alex-ID: agm004960063 · 空间群: R3 (#146)

基础信息

化学式
CaHf(CrS3)2
Alex-ID
agm004960063
元素数
4
位点数
10
空间群
R3 (#146)
晶系
trigonal
体积
199.86
ų
晶胞参数 a
6.3957
Å
晶胞参数 b
6.3925
Å
晶胞参数 c
6.7451
Å
α 角
61.69
°
β 角
61.72
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
CaHf(CrS3)2
Ca
1.00 · 10.0%
Hf
1.00 · 10.0%
Cr
2.00 · 20.0%
S
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.1155
eV/atom
形成能
-1.5336
eV/atom
校正后总能量
-71.3029
eV
原始总能量
-67.3221
eV

电子结构

间接带隙
0.5546
eV
直接带隙
0.5971
eV
费米能级态密度
-0.2124
总磁矩
5.9996
μB

其他信息

原型 ID

ABC2D6_266_spg146

分解产物

HfS2 Cr2S3 CaS

计算时间

2022-08-02 21:44:47.289956

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: agm004960063).

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 agm004960063
data_agm004960063
_cell_length_a     6.39568
_cell_length_b     6.39246
_cell_length_c     6.74508
_cell_angle_alpha  61.69019
_cell_angle_beta   61.71779
_cell_angle_gamma  59.99552
_cell_volume       199.86165
_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
  Ca1 Ca 0.80546 0.80530 0.58351 1.00000
  Hf1 Hf 0.31617 0.31627 0.05172 1.00000
  Cr1 Cr 0.51166 0.51168 0.46495 1.00000
  Cr2 Cr 0.00939 0.00930 0.97196 1.00000
  S1 S 0.62028 0.25124 0.23295 1.00000
  S2 S 0.25083 0.89578 0.23335 1.00000
  S3 S 0.89566 0.61985 0.23327 1.00000
  S4 S 0.35981 0.73775 0.74761 1.00000
  S5 S 0.73739 0.15456 0.74805 1.00000
  S6 S 0.15495 0.35985 0.74783 1.00000
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