Ho2CrS4

Alexandria ALEX

Alex-ID: agm005289484 · 空间群: Pca2_1 (#29)

Alexandria Database API

基础信息

化学式

Ho2CrS4

Alex-ID

agm005289484

元素数

位点数

空间群

Pca2_1 (#29)

晶系

orthorhombic

体积

1,172.27

Å³

晶胞参数 a

12.5144

晶胞参数 b

7.4673

晶胞参数 c

12.5446

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

Ho2CrS4

16.00 · 28.6%

8.00 · 14.3%

32.00 · 57.1%

能量与稳定性

凸包上方能量

0.0644

eV/atom

形成能

-1.9774

eV/atom

校正后总能量

-393.0574

原始总能量

-371.8267

电子结构

间接带隙

0.0000

直接带隙

0.0026

费米能级态密度

9.9660

总磁矩

31.3405

μB

其他信息

原型 ID

AB2C4_66_spg29

分解产物

Ho(Cr3S4)2 Ho2S3 Cr

计算时间

2024-10-08 19:48:38

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: agm005289484).

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 agm005289484
data_agm005289484
_cell_length_a     12.51436
_cell_length_b     7.46725
_cell_length_c     12.54463
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1172.26990
_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 0.86553 0.62985 0.92004 1.00000
  Ho2 Ho 0.13447 0.37015 0.42004 1.00000
  Ho3 Ho 0.63447 0.62985 0.42004 1.00000
  Ho4 Ho 0.36553 0.37015 0.92004 1.00000
  Ho5 Ho 0.36669 0.87068 0.92119 1.00000
  Ho6 Ho 0.63331 0.12932 0.42119 1.00000
  Ho7 Ho 0.13331 0.87068 0.42119 1.00000
  Ho8 Ho 0.86669 0.12932 0.92119 1.00000
  Ho9 Ho 0.62842 0.88463 0.75449 1.00000
  Ho10 Ho 0.37158 0.11537 0.25449 1.00000
  Ho11 Ho 0.87158 0.88463 0.25449 1.00000
  Ho12 Ho 0.12842 0.11537 0.75449 1.00000
  Ho13 Ho 0.89313 0.38631 0.61514 1.00000
  Ho14 Ho 0.10687 0.61369 0.11514 1.00000
  Ho15 Ho 0.60687 0.38631 0.11514 1.00000
  Ho16 Ho 0.39313 0.61369 0.61514 1.00000
  Cr1 Cr 0.89003 0.88211 0.62231 1.00000
  Cr2 Cr 0.10997 0.11789 0.12231 1.00000
  Cr3 Cr 0.60997 0.88211 0.12231 1.00000
  Cr4 Cr 0.39003 0.11789 0.62231 1.00000
  Cr5 Cr 0.62786 0.37925 0.75179 1.00000
  Cr6 Cr 0.37214 0.62075 0.25179 1.00000
  Cr7 Cr 0.87214 0.37925 0.25179 1.00000
  Cr8 Cr 0.12786 0.62075 0.75179 1.00000
  S1 S 0.71052 0.88063 0.95248 1.00000
  S2 S 0.28948 0.11937 0.45248 1.00000
  S3 S 0.78948 0.88063 0.45248 1.00000
  S4 S 0.21052 0.11937 0.95248 1.00000
  S5 S 0.52913 0.88361 0.55888 1.00000
  S6 S 0.47087 0.11639 0.05888 1.00000
  S7 S 0.97087 0.88361 0.05888 1.00000
  S8 S 0.02913 0.11639 0.55888 1.00000
  S9 S 0.54986 0.37432 0.56940 1.00000
  S10 S 0.45014 0.62568 0.06940 1.00000
  S11 S 0.95014 0.37432 0.06940 1.00000
  S12 S 0.04986 0.62568 0.56940 1.00000
  S13 S 0.99192 0.38323 0.80802 1.00000
  S14 S 0.00808 0.61677 0.30802 1.00000
  S15 S 0.50808 0.38323 0.30802 1.00000
  S16 S 0.49192 0.61677 0.80802 1.00000
  S17 S 0.26640 0.85966 0.70649 1.00000
  S18 S 0.73360 0.14034 0.20649 1.00000
  S19 S 0.23360 0.85966 0.20649 1.00000
  S20 S 0.76640 0.14034 0.70649 1.00000
  S21 S 0.77101 0.63714 0.70207 1.00000
  S22 S 0.22899 0.36286 0.20207 1.00000
  S23 S 0.72899 0.63714 0.20207 1.00000
  S24 S 0.27101 0.36286 0.70207 1.00000
  S25 S 0.97598 0.87235 0.79577 1.00000
  S26 S 0.02402 0.12765 0.29577 1.00000
  S27 S 0.52402 0.87235 0.29577 1.00000
  S28 S 0.47598 0.12765 0.79577 1.00000
  S29 S 0.70930 0.37969 0.92691 1.00000
  S30 S 0.29070 0.62031 0.42691 1.00000
  S31 S 0.79070 0.37969 0.42691 1.00000
  S32 S 0.20930 0.62031 0.92691 1.00000

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