Ho3CoH

Alexandria ALEX

Alex-ID: agm073029784 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式

Ho3CoH

Alex-ID

agm073029784

元素数

位点数

空间群

Pnma (#62)

晶系

orthorhombic

体积

399.08

Å³

晶胞参数 a

6.1851

晶胞参数 b

6.8475

晶胞参数 c

9.4227

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

Ho3CoH

12.00 · 60.0%

4.00 · 20.0%

能量与稳定性

凸包上方能量

0.0553

eV/atom

形成能

-0.3117

eV/atom

校正后总能量

-102.6303

原始总能量

-102.6303

电子结构

间接带隙

0.0000

直接带隙

0.0080

费米能级态密度

14.1304

总磁矩

-0.0004

μB

其他信息

原型 ID

ABC3_7_spg63

分解产物

Ho5Co2 HoH2

计算时间

2024-10-29 00:43:22

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: agm073029784).

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 agm073029784
data_agm073029784
_cell_length_a     6.18514
_cell_length_b     6.84746
_cell_length_c     9.42274
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       399.07645
_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 0.67391 0.17041 0.06848 1.00000
  Ho2 Ho 0.32609 0.82959 0.93152 1.00000
  Ho3 Ho 0.17391 0.32959 0.93152 1.00000
  Ho4 Ho 0.82609 0.67041 0.06848 1.00000
  Ho5 Ho 0.82609 0.67041 0.43152 1.00000
  Ho6 Ho 0.17391 0.32959 0.56848 1.00000
  Ho7 Ho 0.32609 0.82959 0.56848 1.00000
  Ho8 Ho 0.67391 0.17041 0.43152 1.00000
  Ho9 Ho 0.14626 0.04018 0.25000 1.00000
  Ho10 Ho 0.85374 0.95982 0.75000 1.00000
  Ho11 Ho 0.64626 0.45982 0.75000 1.00000
  Ho12 Ho 0.35374 0.54018 0.25000 1.00000
  Co1 Co 0.44320 0.11694 0.75000 1.00000
  Co2 Co 0.55680 0.88306 0.25000 1.00000
  Co3 Co 0.94320 0.38306 0.25000 1.00000
  Co4 Co 0.05680 0.61694 0.75000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  H2 H 0.50000 0.50000 0.00000 1.00000
  H3 H 0.50000 0.50000 0.50000 1.00000
  H4 H 0.00000 0.00000 0.50000 1.00000

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