HfAs(O2F)2

Alexandria ALEX

Alex-ID: agm004852297 · 空间群: Pmn2_1 (#31)

Alexandria Database API

基础信息

化学式

HfAs(O2F)2

Alex-ID

agm004852297

元素数

位点数

空间群

Pmn2_1 (#31)

晶系

orthorhombic

体积

200.59

Å³

晶胞参数 a

5.0365

晶胞参数 b

7.2895

晶胞参数 c

5.4637

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

HfAs(O2F)2

2.00 · 12.5%

8.00 · 50.0%

4.00 · 25.0%

能量与稳定性

凸包上方能量

0.2355

eV/atom

形成能

-2.5661

eV/atom

校正后总能量

-115.6112

原始总能量

-109.9929

电子结构

间接带隙

0.0000

直接带隙

0.0831

费米能级态密度

4.9878

总磁矩

2.0016

μB

其他信息

原型 ID

ABC2D4_712_spg31

分解产物

HfAs2O7 HfO3F4 HfF4

计算时间

2022-07-18 18:15:00.372500

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: agm004852297).

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

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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 agm004852297
data_agm004852297
_cell_length_a     5.03646
_cell_length_b     7.28952
_cell_length_c     5.46374
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       200.59217
_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
  Hf1 Hf 0.11717 0.35958 0.50000 1.00000
  Hf2 Hf 0.61717 0.64042 0.00000 1.00000
  As1 As 0.52147 0.93296 0.50000 1.00000
  As2 As 0.02147 0.06704 0.00000 1.00000
  O1 O 0.36325 0.07729 0.00000 1.00000
  O2 O 0.86325 0.92271 0.50000 1.00000
  O3 O 0.38651 0.14574 0.50000 1.00000
  O4 O 0.88651 0.85426 0.00000 1.00000
  O5 O 0.41681 0.80215 0.74497 1.00000
  O6 O 0.91681 0.19785 0.24497 1.00000
  O7 O 0.91681 0.19785 0.75503 1.00000
  O8 O 0.41681 0.80215 0.25503 1.00000
  F1 F 0.38897 0.45738 0.23638 1.00000
  F2 F 0.38897 0.45738 0.76362 1.00000
  F3 F 0.88897 0.54262 0.73638 1.00000
  F4 F 0.88897 0.54262 0.26362 1.00000

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