HoMoO4

Alexandria ALEX

Alex-ID: agm005756384 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式

HoMoO4

Alex-ID

agm005756384

元素数

位点数

空间群

Cmcm (#63)

晶系

orthorhombic

体积

176.99

Å³

晶胞参数 a

4.0933

晶胞参数 b

6.2973

晶胞参数 c

7.2637

α 角

90.00

β 角

90.00

γ 角

109.04

组成

元素组成（原子分数）

组成信息

化学式

HoMoO4

2.00 · 16.7%

8.00 · 66.7%

能量与稳定性

凸包上方能量

0.1090

eV/atom

形成能

-2.8608

eV/atom

校正后总能量

-104.8150

原始总能量

-92.1347

电子结构

间接带隙

1.0029

直接带隙

1.3959

费米能级态密度

-0.0100

总磁矩

2.0000

μB

其他信息

原型 ID

ABC4_1132_spg11

分解产物

HoMoO4

计算时间

2023-07-30 22:34:37.472814

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: agm005756384).

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 agm005756384
data_agm005756384
_cell_length_a     4.09331
_cell_length_b     6.29733
_cell_length_c     7.26371
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.04196
_cell_volume       176.99048
_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 0.56425 0.62901 0.25000 1.00000
  Ho2 Ho 0.43575 0.37099 0.75000 1.00000
  Mo1 Mo 0.29138 0.08054 0.25000 1.00000
  Mo2 Mo 0.70862 0.91946 0.75000 1.00000
  O1 O 0.12753 0.75521 0.25000 1.00000
  O2 O 0.87247 0.24479 0.75000 1.00000
  O3 O 0.76471 0.02851 0.25000 1.00000
  O4 O 0.23529 0.97149 0.75000 1.00000
  O5 O 0.59954 0.70069 0.93310 1.00000
  O6 O 0.40046 0.29931 0.43310 1.00000
  O7 O 0.59954 0.70069 0.56690 1.00000
  O8 O 0.40046 0.29931 0.06690 1.00000

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