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BMoN3

Alexandria ALEX

Alex-ID: agm071161069 · 空间群: P4_332 (#212)

基础信息

化学式
BMoN3
Alex-ID
agm071161069
元素数
3
位点数
20
空间群
P4_332 (#212)
晶系
cubic
体积
770.59
ų
晶胞参数 a
9.1680
Å
晶胞参数 b
9.1680
Å
晶胞参数 c
9.1680
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
BMoN3
B
4.00 · 20.0%
Mo
4.00 · 20.0%
N
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.9567
eV/atom
形成能
0.0433
eV/atom
校正后总能量
-164.5989
eV
原始总能量
-164.5988
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0105
eV
费米能级态密度
16.8040
总磁矩
0.0890
μB

其他信息

原型 ID

ABC3_10380_spg212

分解产物

MoN2 BN

计算时间

2024-10-22 04:45:29.399166

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: agm071161069).

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 agm071161069
data_agm071161069
_cell_length_a     9.16798
_cell_length_b     9.16798
_cell_length_c     9.16798
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       770.58609
_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
  B1 B 0.12500 0.12500 0.12500 1.00000
  B2 B 0.37500 0.87500 0.62500 1.00000
  B3 B 0.87500 0.62500 0.37500 1.00000
  B4 B 0.62500 0.37500 0.87500 1.00000
  Mo1 Mo 0.62500 0.62500 0.62500 1.00000
  Mo2 Mo 0.87500 0.37500 0.12500 1.00000
  Mo3 Mo 0.37500 0.12500 0.87500 1.00000
  Mo4 Mo 0.12500 0.87500 0.37500 1.00000
  N1 N 0.12500 0.01424 0.23576 1.00000
  N2 N 0.37500 0.98576 0.73576 1.00000
  N3 N 0.87500 0.51424 0.26424 1.00000
  N4 N 0.62500 0.48576 0.76424 1.00000
  N5 N 0.23576 0.12500 0.01424 1.00000
  N6 N 0.73576 0.37500 0.98576 1.00000
  N7 N 0.26424 0.87500 0.51424 1.00000
  N8 N 0.76424 0.62500 0.48576 1.00000
  N9 N 0.01424 0.23576 0.12500 1.00000
  N10 N 0.98576 0.73576 0.37500 1.00000
  N11 N 0.51424 0.26424 0.87500 1.00000
  N12 N 0.48576 0.76424 0.62500 1.00000
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