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HfCrCuS4

Alexandria ALEX

Alex-ID: agm005247331 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式
HfCrCuS4
Alex-ID
agm005247331
元素数
4
位点数
14
空间群
P2_1/m (#11)
晶系
monoclinic
体积
273.69
ų
晶胞参数 a
3.5638
Å
晶胞参数 b
6.1785
Å
晶胞参数 c
13.0044
Å
α 角
72.90
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
HfCrCuS4
Hf
2.00 · 14.3%
Cr
2.00 · 14.3%
Cu
2.00 · 14.3%
S
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0641
eV/atom
形成能
-1.3088
eV/atom
校正后总能量
-98.8161
eV
原始总能量
-93.5084
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0087
eV
费米能级态密度
4.5166
总磁矩
5.6173
μB

其他信息

原型 ID

ABCD4_1002_spg11

分解产物

HfCrCuS4

计算时间

2023-05-06 21:34:58.206793

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: agm005247331).

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 agm005247331
data_agm005247331
_cell_length_a     3.56376
_cell_length_b     6.17850
_cell_length_c     13.00441
_cell_angle_alpha  72.90476
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       273.68899
_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
  Hf1 Hf 0.25000 0.25601 0.49989 1.00000
  Hf2 Hf 0.75000 0.74399 0.50011 1.00000
  Cr1 Cr 0.25000 0.27226 0.98723 1.00000
  Cr2 Cr 0.75000 0.72774 0.01277 1.00000
  Cu1 Cu 0.75000 0.88423 0.80148 1.00000
  Cu2 Cu 0.25000 0.11577 0.19852 1.00000
  S1 S 0.75000 0.49397 0.89101 1.00000
  S2 S 0.75000 0.00777 0.62073 1.00000
  S3 S 0.25000 0.99223 0.37927 1.00000
  S4 S 0.25000 0.50603 0.10899 1.00000
  S5 S 0.25000 0.97699 0.89776 1.00000
  S6 S 0.25000 0.50954 0.62024 1.00000
  S7 S 0.75000 0.49046 0.37976 1.00000
  S8 S 0.75000 0.02301 0.10224 1.00000
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