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MnMoN2

Alexandria ALEX

Alex-ID: agm071292453 · 空间群: Cm (#8)

基础信息

化学式
MnMoN2
Alex-ID
agm071292453
元素数
3
位点数
16
空间群
Cm (#8)
晶系
monoclinic
体积
179.04
ų
晶胞参数 a
2.8925
Å
晶胞参数 b
7.5362
Å
晶胞参数 c
8.4257
Å
α 角
96.54
°
β 角
90.01
°
γ 角
101.06
°

组成

元素组成(原子分数)
组成信息
化学式
MnMoN2
Mn
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
0.1463
eV/atom
形成能
-0.3875
eV/atom
校正后总能量
-149.8218
eV
原始总能量
-149.8218
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
7.4140
总磁矩
8.4740
μB

其他信息

原型 ID

ABC2_7041_spg2

分解产物

MnMoN2

计算时间

2024-10-22 11:21:00.364713

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: agm071292453).

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 agm071292453
data_agm071292453
_cell_length_a     2.89249
_cell_length_b     7.53620
_cell_length_c     8.42572
_cell_angle_alpha  96.53554
_cell_angle_beta   90.01218
_cell_angle_gamma  101.06424
_cell_volume       179.03593
_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 0.03939 0.01507 0.90087 1.00000
  Mn2 Mn 0.33403 0.60571 0.71288 1.00000
  Mn3 Mn 0.81752 0.57219 0.07895 1.00000
  Mn4 Mn 0.96066 0.85871 0.31260 1.00000
  Mo1 Mo 0.29774 0.53360 0.40080 1.00000
  Mo2 Mo 0.60129 0.14003 0.22871 1.00000
  Mo3 Mo 0.49764 0.93271 0.62469 1.00000
  Mo4 Mo 0.70067 0.33901 0.77808 1.00000
  N1 N 0.02204 0.98173 0.11287 1.00000
  N2 N 0.76912 0.47604 0.58053 1.00000
  N3 N 0.27610 0.48955 0.91401 1.00000
  N4 N 0.54220 0.02181 0.41617 1.00000
  N5 N 0.09775 0.13270 0.70590 1.00000
  N6 N 0.93131 0.79985 0.75517 1.00000
  N7 N 0.38011 0.69800 0.22395 1.00000
  N8 N 0.73243 0.40330 0.25382 1.00000
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