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MnNbWN4

Alexandria ALEX

Alex-ID: agm065036005 · 空间群: P-1 (#2)

基础信息

化学式
MnNbWN4
Alex-ID
agm065036005
元素数
4
位点数
14
空间群
P-1 (#2)
晶系
triclinic
体积
163.74
ų
晶胞参数 a
5.4482
Å
晶胞参数 b
5.6501
Å
晶胞参数 c
5.7273
Å
α 角
109.28
°
β 角
89.04
°
γ 角
99.98
°

组成

元素组成(原子分数)
组成信息
化学式
MnNbWN4
Mn
2.00 · 14.3%
Nb
2.00 · 14.3%
W
2.00 · 14.3%
N
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.2174
eV/atom
形成能
-0.5404
eV/atom
校正后总能量
-135.5710
eV
原始总能量
-135.5710
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0209
eV
费米能级态密度
4.0193
总磁矩
7.5764
μB

其他信息

原型 ID

ABCD4_1050_spg11

分解产物

Nb5N6 W2N3 MnN N2

计算时间

2024-10-14 21:51:19.050955

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: agm065036005).

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 agm065036005
data_agm065036005
_cell_length_a     5.44821
_cell_length_b     5.65008
_cell_length_c     5.72726
_cell_angle_alpha  109.27701
_cell_angle_beta   89.04108
_cell_angle_gamma  99.98179
_cell_volume       163.74210
_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
  Mn1 Mn 0.23939 0.91393 0.98151 1.00000
  Mn2 Mn 0.76061 0.08607 0.01849 1.00000
  Nb1 Nb 0.20761 0.78666 0.44903 1.00000
  Nb2 Nb 0.79239 0.21334 0.55097 1.00000
  W1 W 0.32396 0.34799 0.81406 1.00000
  W2 W 0.67604 0.65201 0.18594 1.00000
  N1 N 0.50796 0.98555 0.26363 1.00000
  N2 N 0.02076 0.06056 0.76065 1.00000
  N3 N 0.49204 0.01445 0.73637 1.00000
  N4 N 0.97924 0.93944 0.23935 1.00000
  N5 N 0.18770 0.54032 0.66170 1.00000
  N6 N 0.81230 0.45968 0.33830 1.00000
  N7 N 0.29627 0.49593 0.15975 1.00000
  N8 N 0.70373 0.50407 0.84025 1.00000
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