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Pm3BN4

Alexandria ALEX

Alex-ID: agm003556569 · 空间群: Pmn2_1 (#31)

基础信息

化学式
Pm3BN4
Alex-ID
agm003556569
元素数
3
位点数
16
空间群
Pmn2_1 (#31)
晶系
orthorhombic
体积
247.82
ų
晶胞参数 a
5.3776
Å
晶胞参数 b
6.3944
Å
晶胞参数 c
7.2069
Å
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
Pm3BN4
Pm
6.00 · 37.5%
B
2.00 · 12.5%
N
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.5045
eV/atom
形成能
-1.0802
eV/atom
校正后总能量
-122.7614
eV
原始总能量
-122.7614
eV

电子结构

间接带隙
0.7303
eV
直接带隙
0.7625
eV
费米能级态密度
-0.0250
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4_358_spg31

分解产物

BN PmN

计算时间

2022-03-22 07:35:51.091562

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: agm003556569).

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 agm003556569
data_agm003556569
_cell_length_a     5.37757
_cell_length_b     6.39435
_cell_length_c     7.20694
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       247.81836
_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
  Pm1 Pm 0.52487 0.87820 0.00000 1.00000
  Pm2 Pm 0.02331 0.66749 0.24318 1.00000
  Pm3 Pm 0.52331 0.33251 0.25682 1.00000
  Pm4 Pm 0.02487 0.12180 0.50000 1.00000
  Pm5 Pm 0.52331 0.33251 0.74318 1.00000
  Pm6 Pm 0.02331 0.66749 0.75682 1.00000
  B1 B 0.99437 0.17619 0.00000 1.00000
  B2 B 0.49437 0.82381 0.50000 1.00000
  N1 N 0.06131 0.91769 0.00000 1.00000
  N2 N 0.70187 0.19925 0.00000 1.00000
  N3 N 0.09311 0.29296 0.19676 1.00000
  N4 N 0.59311 0.70704 0.30324 1.00000
  N5 N 0.20187 0.80075 0.50000 1.00000
  N6 N 0.56131 0.08231 0.50000 1.00000
  N7 N 0.59311 0.70704 0.69676 1.00000
  N8 N 0.09311 0.29296 0.80324 1.00000
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