HoPa(SbO4)2

Alexandria ALEX

Alex-ID: agm004889529 · 空间群: I-4m2 (#119)

Alexandria Database API

基础信息

化学式

HoPa(SbO4)2

Alex-ID

agm004889529

元素数

位点数

空间群

I-4m2 (#119)

晶系

tetragonal

体积

185.23

Å³

晶胞参数 a

6.2199

晶胞参数 b

6.2199

晶胞参数 c

6.2199

α 角

109.34

β 角

109.34

γ 角

109.74

组成

元素组成（原子分数）

组成信息

化学式

HoPa(SbO4)2

1.00 · 8.3%

2.00 · 16.7%

8.00 · 66.7%

能量与稳定性

凸包上方能量

0.2246

eV/atom

形成能

-2.7963

eV/atom

校正后总能量

-95.5437

原始总能量

-89.9253

电子结构

间接带隙

1.1069

直接带隙

1.1952

费米能级态密度

-0.0053

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D8_291_spg119

分解产物

HoPaO4 SbO2

计算时间

2023-01-07 17:06:37.492912

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: agm004889529).

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 agm004889529
data_agm004889529
_cell_length_a     6.21985
_cell_length_b     6.21985
_cell_length_c     6.21985
_cell_angle_alpha  109.33594
_cell_angle_beta   109.33594
_cell_angle_gamma  109.74213
_cell_volume       185.22973
_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 0.00000 0.00000 0.00000 1.00000
  Pa1 Pa 0.25000 0.75000 0.50000 1.00000
  Sb1 Sb 0.75000 0.25000 0.50000 1.00000
  Sb2 Sb 0.50000 0.50000 0.00000 1.00000
  O1 O 0.37382 0.05989 0.31392 1.00000
  O2 O 0.28228 0.48309 0.20080 1.00000
  O3 O 0.28228 0.08148 0.79920 1.00000
  O4 O 0.74597 0.05989 0.68608 1.00000
  O5 O 0.91852 0.71772 0.20080 1.00000
  O6 O 0.94011 0.25403 0.31392 1.00000
  O7 O 0.94011 0.62618 0.68608 1.00000
  O8 O 0.51691 0.71772 0.79920 1.00000

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