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MnGePCN

Alexandria ALEX

Alex-ID: agm002046972 · 空间群: P1 (#1)

基础信息

化学式
MnGePCN
Alex-ID
agm002046972
元素数
5
位点数
5
空间群
P1 (#1)
晶系
triclinic
体积
61.63
ų
晶胞参数 a
3.3513
Å
晶胞参数 b
4.3531
Å
晶胞参数 c
4.8885
Å
α 角
66.11
°
β 角
80.16
°
γ 角
71.10
°

组成

元素组成(原子分数)
组成信息
化学式
MnGePCN
P
1.00 · 20.0%
Ge
1.00 · 20.0%
Mn
1.00 · 20.0%
C
1.00 · 20.0%
N
1.00 · 20.0%

能量与稳定性

凸包上方能量
0.5308
eV/atom
形成能
0.1944
eV/atom
校正后总能量
-35.4011
eV
原始总能量
-35.4011
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.2080
eV
费米能级态密度
1.4272
总磁矩
0.8378
μB

其他信息

原型 ID

ABCDE_442_spg1

分解产物

Ge3N4 MnP C Ge

计算时间

2021-10-10 06:16:08

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: agm002046972).

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 agm002046972
data_agm002046972
_cell_length_a     3.35129
_cell_length_b     4.35315
_cell_length_c     4.88851
_cell_angle_alpha  66.11147
_cell_angle_beta   80.16179
_cell_angle_gamma  71.09685
_cell_volume       61.62587
_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
  P1 P 0.22148 0.89598 0.78386 1.00000
  Ge1 Ge 0.97971 0.75417 0.30792 1.00000
  Mn1 Mn 0.62629 0.25822 0.53015 1.00000
  C1 C 0.62141 0.29496 0.14704 1.00000
  N1 N 0.50487 0.43861 0.87537 1.00000
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