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CrMoN2

Alexandria ALEX

Alex-ID: agm071297464 · 空间群: P1 (#1)

基础信息

化学式
CrMoN2
Alex-ID
agm071297464
元素数
3
位点数
16
空间群
P1 (#1)
晶系
triclinic
体积
201.60
ų
晶胞参数 a
5.7892
Å
晶胞参数 b
6.4050
Å
晶胞参数 c
6.5841
Å
α 角
63.41
°
β 角
83.51
°
γ 角
67.76
°

组成

元素组成(原子分数)
组成信息
化学式
CrMoN2
Cr
4.00 · 25.0%
Mo
4.00 · 25.0%
N
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.5789
eV/atom
形成能
-0.0590
eV/atom
校正后总能量
-146.3819
eV
原始总能量
-146.3819
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0627
eV
费米能级态密度
8.3747
总磁矩
0.1458
μB

其他信息

原型 ID

ABC2_12279_spg1

分解产物

MoN CrN

计算时间

2024-10-22 14:09:53.059739

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: agm071297464).

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 agm071297464
data_agm071297464
_cell_length_a     5.78922
_cell_length_b     6.40498
_cell_length_c     6.58413
_cell_angle_alpha  63.40993
_cell_angle_beta   83.50760
_cell_angle_gamma  67.75604
_cell_volume       201.60023
_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
  Cr1 Cr 0.16423 0.69886 0.31464 1.00000
  Cr2 Cr 0.60294 0.58863 0.88820 1.00000
  Cr3 Cr 0.25431 0.19340 0.07924 1.00000
  Cr4 Cr 0.93703 0.59069 0.62575 1.00000
  Mo1 Mo 0.66875 0.70417 0.23608 1.00000
  Mo2 Mo 0.08863 0.70866 0.89804 1.00000
  Mo3 Mo 0.78230 0.11131 0.23671 1.00000
  Mo4 Mo 0.36392 0.89083 0.50874 1.00000
  N1 N 0.39809 0.99191 0.95105 1.00000
  N2 N 0.94346 0.39302 0.96389 1.00000
  N3 N 0.02168 0.87701 0.51599 1.00000
  N4 N 0.48617 0.46306 0.23856 1.00000
  N5 N 0.41377 0.40755 0.07334 1.00000
  N6 N 0.63907 0.56506 0.58197 1.00000
  N7 N 0.90014 0.90150 0.06874 1.00000
  N8 N 0.33552 0.91431 0.81906 1.00000
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