PmB(PN3)2

Alexandria ALEX

Alex-ID: agm004979331 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

PmB(PN3)2

Alex-ID

agm004979331

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

234.00

Å³

晶胞参数 a

5.5835

晶胞参数 b

6.8656

晶胞参数 c

6.8656

α 角

86.37

β 角

70.66

γ 角

70.66

组成

元素组成（原子分数）

组成信息

化学式

PmB(PN3)2

2.00 · 10.0%

4.00 · 20.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.2507

eV/atom

形成能

-0.6925

eV/atom

校正后总能量

-153.7748

原始总能量

-153.7748

电子结构

间接带隙

0.0000

直接带隙

0.0509

费米能级态密度

8.3233

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D6_425_spg15

分解产物

Pm3PN5 N2 BN P3N5

计算时间

2022-07-21 09:51:11.272491

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: agm004979331).

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 agm004979331
data_agm004979331
_cell_length_a     5.58349
_cell_length_b     6.86556
_cell_length_c     6.86556
_cell_angle_alpha  86.36699
_cell_angle_beta   70.66093
_cell_angle_gamma  70.66093
_cell_volume       234.00398
_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 0.25000 0.85407 0.14593 1.00000
  Pm2 Pm 0.75000 0.14593 0.85407 1.00000
  B1 B 0.25000 0.22208 0.77792 1.00000
  B2 B 0.75000 0.77792 0.22208 1.00000
  P1 P 0.35366 0.78765 0.62760 1.00000
  P2 P 0.14634 0.37240 0.21235 1.00000
  P3 P 0.64634 0.21235 0.37240 1.00000
  P4 P 0.85366 0.62760 0.78765 1.00000
  N1 N 0.22555 0.00236 0.76631 1.00000
  N2 N 0.27445 0.23369 0.99764 1.00000
  N3 N 0.77445 0.99764 0.23369 1.00000
  N4 N 0.72555 0.76631 0.00236 1.00000
  N5 N 0.48772 0.78648 0.38348 1.00000
  N6 N 0.01228 0.61652 0.21352 1.00000
  N7 N 0.51228 0.21352 0.61652 1.00000
  N8 N 0.98772 0.38348 0.78648 1.00000
  N9 N 0.06909 0.74380 0.64816 1.00000
  N10 N 0.43091 0.35184 0.25620 1.00000
  N11 N 0.93091 0.25620 0.35184 1.00000
  N12 N 0.56909 0.64816 0.74380 1.00000

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