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Pa2H7C

Alexandria ALEX

Alex-ID: agm006201602 · 空间群: C2 (#5)

基础信息

化学式
Pa2H7C
Alex-ID
agm006201602
元素数
3
位点数
10
空间群
C2 (#5)
晶系
monoclinic
体积
88.59
ų
晶胞参数 a
3.9779
Å
晶胞参数 b
3.9782
Å
晶胞参数 c
5.7108
Å
α 角
87.90
°
β 角
92.07
°
γ 角
101.09
°

组成

元素组成(原子分数)
组成信息
化学式
Pa2H7C
H
7.00 · 70.0%
C
1.00 · 10.0%
Pa
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.2205
eV/atom
形成能
-0.2235
eV/atom
校正后总能量
-53.1345
eV
原始总能量
-53.1344
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0567
eV
费米能级态密度
6.8595
总磁矩
0.5376
μB

其他信息

原型 ID

AB2C7_484_spg166

分解产物

PaH3 Pa3(HC)2 H4C

计算时间

2023-11-03 11:30:09

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: agm006201602).

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 agm006201602
data_agm006201602
_cell_length_a     3.97789
_cell_length_b     3.97823
_cell_length_c     5.71084
_cell_angle_alpha  87.89927
_cell_angle_beta   92.07250
_cell_angle_gamma  101.08593
_cell_volume       88.58873
_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
  H1 H 0.25009 0.85338 0.10583 1.00000
  H2 H 0.81724 0.92875 0.60699 1.00000
  H3 H 0.47164 0.63266 0.88778 1.00000
  H4 H 0.06642 0.29283 0.13645 1.00000
  H5 H 0.24551 0.62777 0.49712 1.00000
  H6 H 0.54332 0.19873 0.38573 1.00000
  H7 H 0.91074 0.44883 0.85752 1.00000
  C1 C 0.84778 0.23004 0.99699 1.00000
  Pa1 Pa 0.35299 0.10934 0.74241 1.00000
  Pa2 Pa 0.72666 0.73505 0.25136 1.00000
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