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PaBePN

Alexandria ALEX

Alex-ID: agm005204292 · 空间群: R-3m (#166)

基础信息

化学式
PaBePN
Alex-ID
agm005204292
元素数
4
位点数
8
空间群
R-3m (#166)
晶系
trigonal
体积
121.97
ų
晶胞参数 a
3.7979
Å
晶胞参数 b
3.7979
Å
晶胞参数 c
10.0073
Å
α 角
79.06
°
β 角
79.06
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
PaBePN
Pa
2.00 · 25.0%
Be
2.00 · 25.0%
P
2.00 · 25.0%
N
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.1628
eV/atom
形成能
-1.2055
eV/atom
校正后总能量
-62.8184
eV
原始总能量
-62.8184
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0805
eV
费米能级态密度
6.2209
总磁矩
0.0024
μB

其他信息

原型 ID

ABCD_2_spg166

分解产物

PaP Pa2PN2 Pa3P4 Be3N2

计算时间

2022-07-10 09:30:20.753255

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: agm005204292).

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 agm005204292
data_agm005204292
_cell_length_a     3.79793
_cell_length_b     3.79793
_cell_length_c     10.00726
_cell_angle_alpha  79.06131
_cell_angle_beta   79.06131
_cell_angle_gamma  60.00000
_cell_volume       121.97065
_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 0.11694 0.11694 0.64917 1.00000
  Pa2 Pa 0.88306 0.88306 0.35083 1.00000
  Be1 Be 0.69557 0.69557 0.91328 1.00000
  Be2 Be 0.30443 0.30443 0.08672 1.00000
  P1 P 0.61911 0.61911 0.14266 1.00000
  P2 P 0.38089 0.38089 0.85734 1.00000
  N1 N 0.80507 0.80507 0.58478 1.00000
  N2 N 0.19493 0.19493 0.41522 1.00000
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