HfCrAgS4

Alexandria ALEX

Alex-ID: agm005242585 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式

HfCrAgS4

Alex-ID

agm005242585

元素数

位点数

空间群

Pnma (#62)

晶系

orthorhombic

体积

537.33

Å³

晶胞参数 a

3.6163

晶胞参数 b

12.3585

晶胞参数 c

12.0228

α 角

90.00

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

HfCrAgS4

4.00 · 14.3%

16.00 · 57.1%

能量与稳定性

凸包上方能量

0.1305

eV/atom

形成能

-1.2173

eV/atom

校正后总能量

-189.8357

原始总能量

-179.2203

电子结构

间接带隙

0.7810

直接带隙

0.8394

费米能级态密度

-0.1269

总磁矩

11.9947

μB

其他信息

原型 ID

ABCD4_1035_spg6

分解产物

CrS2 HfS2 Ag

计算时间

2023-05-12 08:04:15.085233

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: agm005242585).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005242585
data_agm005242585
_cell_length_a     3.61633
_cell_length_b     12.35853
_cell_length_c     12.02279
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       537.32825
_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 0.17006 0.70960 1.00000
  Hf2 Hf 0.75000 0.82994 0.29040 1.00000
  Hf3 Hf 0.75000 0.32994 0.20960 1.00000
  Hf4 Hf 0.25000 0.67006 0.79040 1.00000
  Cr1 Cr 0.25000 0.09872 0.07800 1.00000
  Cr2 Cr 0.75000 0.90128 0.92200 1.00000
  Cr3 Cr 0.75000 0.40128 0.57800 1.00000
  Cr4 Cr 0.25000 0.59872 0.42200 1.00000
  Ag1 Ag 0.75000 0.12658 0.41335 1.00000
  Ag2 Ag 0.25000 0.87342 0.58665 1.00000
  Ag3 Ag 0.25000 0.37342 0.91335 1.00000
  Ag4 Ag 0.75000 0.62658 0.08665 1.00000
  S1 S 0.75000 0.06252 0.61793 1.00000
  S2 S 0.25000 0.93748 0.38207 1.00000
  S3 S 0.25000 0.43748 0.11793 1.00000
  S4 S 0.75000 0.56252 0.88207 1.00000
  S5 S 0.25000 0.03351 0.88409 1.00000
  S6 S 0.75000 0.96649 0.11591 1.00000
  S7 S 0.75000 0.46649 0.38409 1.00000
  S8 S 0.25000 0.53351 0.61591 1.00000
  S9 S 0.25000 0.18964 0.26186 1.00000
  S10 S 0.75000 0.81036 0.73814 1.00000
  S11 S 0.75000 0.31036 0.76186 1.00000
  S12 S 0.25000 0.68964 0.23814 1.00000
  S13 S 0.75000 0.21598 0.03286 1.00000
  S14 S 0.25000 0.78402 0.96714 1.00000
  S15 S 0.25000 0.28402 0.53286 1.00000
  S16 S 0.75000 0.71598 0.46714 1.00000

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