PaAs(O2F)2

Alexandria ALEX

Alex-ID: agm004852298 · 空间群: Pmn2_1 (#31)

Alexandria Database API

基础信息

化学式

PaAs(O2F)2

Alex-ID

agm004852298

元素数

位点数

空间群

Pmn2_1 (#31)

晶系

orthorhombic

体积

233.40

Å³

晶胞参数 a

5.2083

晶胞参数 b

7.7090

晶胞参数 c

5.8130

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

PaAs(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

0.1371

eV/atom

形成能

-2.9164

eV/atom

校正后总能量

-120.3072

原始总能量

-114.6889

电子结构

间接带隙

1.7594

直接带隙

1.7660

费米能级态密度

0.0000

总磁矩

0.1164

μB

其他信息

原型 ID

ABC2D4_712_spg31

分解产物

PaAsO5 As2O5 PaF5

计算时间

2022-07-18 18:19:29.024531

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: agm004852298).

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 agm004852298
data_agm004852298
_cell_length_a     5.20829
_cell_length_b     7.70904
_cell_length_c     5.81301
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       233.39744
_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
  Pa1 Pa 0.13049 0.33374 0.50000 1.00000
  Pa2 Pa 0.63049 0.66626 0.00000 1.00000
  As1 As 0.53032 0.91177 0.50000 1.00000
  As2 As 0.03032 0.08823 0.00000 1.00000
  O1 O 0.34592 0.08518 0.00000 1.00000
  O2 O 0.84592 0.91482 0.50000 1.00000
  O3 O 0.36377 0.10938 0.50000 1.00000
  O4 O 0.86377 0.89062 0.00000 1.00000
  O5 O 0.41753 0.78715 0.73363 1.00000
  O6 O 0.91753 0.21285 0.23363 1.00000
  O7 O 0.91753 0.21285 0.76637 1.00000
  O8 O 0.41753 0.78715 0.26637 1.00000
  F1 F 0.39719 0.44167 0.24341 1.00000
  F2 F 0.39719 0.44167 0.75659 1.00000
  F3 F 0.89719 0.55833 0.74341 1.00000
  F4 F 0.89719 0.55833 0.25659 1.00000

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