Pm3BiN2

Alexandria ALEX

Alex-ID: agm003427770 · 空间群: Pmc2_1 (#26)

Alexandria Database API

基础信息

化学式

Pm3BiN2

Alex-ID

agm003427770

元素数

位点数

空间群

Pmc2_1 (#26)

晶系

orthorhombic

体积

265.20

Å³

晶胞参数 a

3.4977

晶胞参数 b

6.4936

晶胞参数 c

11.6761

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

Pm3BiN2

6.00 · 50.0%

2.00 · 16.7%

4.00 · 33.3%

能量与稳定性

凸包上方能量

0.2034

eV/atom

形成能

-1.1936

eV/atom

校正后总能量

-82.3982

原始总能量

-82.3982

电子结构

间接带隙

0.0000

直接带隙

0.0222

费米能级态密度

3.7617

总磁矩

-0.0003

μB

其他信息

原型 ID

AB2C3_996_spg26

分解产物

Pm2BiN PmN

计算时间

2022-02-13 18:21:48.599653

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: agm003427770).

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 agm003427770
data_agm003427770
_cell_length_a     3.49771
_cell_length_b     6.49360
_cell_length_c     11.67611
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       265.19608
_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 0.50000 0.10057 0.12062 1.00000
  Pm2 Pm 0.50000 0.27866 0.66015 1.00000
  Pm3 Pm 0.00000 0.24537 0.41057 1.00000
  Pm4 Pm 0.50000 0.60057 0.87938 1.00000
  Pm5 Pm 0.50000 0.77866 0.33985 1.00000
  Pm6 Pm 0.00000 0.74537 0.58943 1.00000
  Bi1 Bi 0.00000 0.03777 0.86842 1.00000
  Bi2 Bi 0.00000 0.53777 0.13158 1.00000
  N1 N 0.00000 0.01896 0.25259 1.00000
  N2 N 0.50000 0.01999 0.50433 1.00000
  N3 N 0.00000 0.51895 0.74741 1.00000
  N4 N 0.50000 0.51999 0.49567 1.00000

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