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Pa4H8F

Alexandria ALEX

Alex-ID: agm097611642 · 空间群: P1 (#1)

基础信息

化学式
Pa4H8F
Alex-ID
agm097611642
元素数
3
位点数
13
空间群
P1 (#1)
晶系
triclinic
体积
152.14
ų
晶胞参数 a
3.5712
Å
晶胞参数 b
6.6974
Å
晶胞参数 c
6.9358
Å
α 角
113.06
°
β 角
87.81
°
γ 角
87.13
°

组成

元素组成(原子分数)
组成信息
化学式
Pa4H8F
Pa
4.00 · 30.8%
H
8.00 · 61.5%
F
1.00 · 7.7%

能量与稳定性

凸包上方能量
0.1397
eV/atom
形成能
-0.6469
eV/atom
校正后总能量
-73.7423
eV
原始总能量
-73.7423
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0103
eV
费米能级态密度
15.5950
总磁矩
5.1562
μB

其他信息

原型 ID

AB4C8_1169_spg1

分解产物

PaH3 Pa PaF4

计算时间

2025-06-16 01:41:15

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: agm097611642).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm097611642
data_agm097611642
_cell_length_a     3.57120
_cell_length_b     6.69738
_cell_length_c     6.93576
_cell_angle_alpha  113.05618
_cell_angle_beta   87.80879
_cell_angle_gamma  87.13169
_cell_volume       152.14332
_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 0.72259 0.03562 0.97825 1.00000
  Pa2 Pa 0.73899 0.52893 0.46503 1.00000
  Pa3 Pa 0.27003 0.48288 0.94126 1.00000
  Pa4 Pa 0.19113 0.02380 0.49552 1.00000
  H1 H 0.70177 0.15649 0.35266 1.00000
  H2 H 0.75674 0.64450 0.83083 1.00000
  H3 H 0.23843 0.63408 0.32990 1.00000
  H4 H 0.22262 0.12929 0.84339 1.00000
  H5 H 0.72542 0.79324 0.32466 1.00000
  H6 H 0.23999 0.39287 0.58952 1.00000
  H7 H 0.76185 0.39610 0.10331 1.00000
  H8 H 0.70252 0.90573 0.63449 1.00000
  F1 F 0.22792 0.87647 0.11120 1.00000
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