CrCo2H3

Alexandria ALEX

Alex-ID: agm005757552 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式

CrCo2H3

Alex-ID

agm005757552

元素数

位点数

空间群

Pnma (#62)

晶系

orthorhombic

体积

153.15

Å³

晶胞参数 a

3.6869

晶胞参数 b

5.2520

晶胞参数 c

7.9092

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

CrCo2H3

4.00 · 16.7%

8.00 · 33.3%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.0157

eV/atom

形成能

-0.0463

eV/atom

校正后总能量

-135.4713

原始总能量

-135.4713

电子结构

间接带隙

0.0000

直接带隙

0.0092

费米能级态密度

16.0673

总磁矩

4.5759

μB

其他信息

原型 ID

AB2C3_35_spg14

分解产物

CoH CrH

计算时间

2023-07-09 23:26:15.144583

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: agm005757552).

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 agm005757552
data_agm005757552
_cell_length_a     3.68686
_cell_length_b     5.25200
_cell_length_c     7.90919
_cell_angle_alpha  90.00000
_cell_angle_beta   89.99999
_cell_angle_gamma  90.00205
_cell_volume       153.14894
_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
  Cr1 Cr 0.25000 0.89021 0.07139 1.00000
  Cr2 Cr 0.25000 0.39021 0.42861 1.00000
  Cr3 Cr 0.75000 0.60979 0.57139 1.00000
  Cr4 Cr 0.75000 0.10979 0.92861 1.00000
  Co1 Co 0.24997 0.87228 0.75468 1.00000
  Co2 Co 0.24997 0.37228 0.74532 1.00000
  Co3 Co 0.25002 0.87553 0.41310 1.00000
  Co4 Co 0.25002 0.37553 0.08690 1.00000
  Co5 Co 0.74998 0.62447 0.91310 1.00000
  Co6 Co 0.74998 0.12447 0.58690 1.00000
  Co7 Co 0.75003 0.62772 0.25468 1.00000
  Co8 Co 0.75003 0.12772 0.24532 1.00000
  H1 H 0.25000 0.64159 0.58898 1.00000
  H2 H 0.25000 0.14159 0.91102 1.00000
  H3 H 0.25001 0.61009 0.91467 1.00000
  H4 H 0.25001 0.11009 0.58533 1.00000
  H5 H 0.24999 0.62695 0.24467 1.00000
  H6 H 0.24999 0.12695 0.25533 1.00000
  H7 H 0.75001 0.87305 0.74467 1.00000
  H8 H 0.75001 0.37305 0.75533 1.00000
  H9 H 0.74999 0.88991 0.41467 1.00000
  H10 H 0.74999 0.38991 0.08533 1.00000
  H11 H 0.75000 0.85841 0.08898 1.00000
  H12 H 0.75000 0.35841 0.41102 1.00000

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