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CrGeN2

Alexandria ALEX

Alex-ID: agm005261928 · 空间群: Pna2_1 (#33)

基础信息

化学式
CrGeN2
Alex-ID
agm005261928
元素数
3
位点数
16
空间群
Pna2_1 (#33)
晶系
orthorhombic
体积
193.08
ų
晶胞参数 a
5.3784
Å
晶胞参数 b
5.4159
Å
晶胞参数 c
6.6283
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
CrGeN2
Cr
4.00 · 25.0%
Ge
4.00 · 25.0%
N
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.3401
eV/atom
形成能
-0.1353
eV/atom
校正后总能量
-122.7481
eV
原始总能量
-122.7481
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0580
eV
费米能级态密度
6.1206
总磁矩
16.0083
μB

其他信息

原型 ID

ABC2_123_spg33

分解产物

Ge3N4 Ge CrN

计算时间

2023-05-07 07:55:28.006497

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: agm005261928).

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 agm005261928
data_agm005261928
_cell_length_a     5.37839
_cell_length_b     5.41593
_cell_length_c     6.62833
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       193.07644
_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 0.00561 0.58495 0.86827 1.00000
  Cr2 Cr 0.50561 0.41505 0.13173 1.00000
  Cr3 Cr 0.50561 0.91505 0.36827 1.00000
  Cr4 Cr 0.00561 0.08495 0.63173 1.00000
  Ge1 Ge 0.99833 0.57799 0.37517 1.00000
  Ge2 Ge 0.49833 0.42201 0.62483 1.00000
  Ge3 Ge 0.49833 0.92201 0.87517 1.00000
  Ge4 Ge 0.99833 0.07799 0.12483 1.00000
  N1 N 0.34996 0.56645 0.39569 1.00000
  N2 N 0.84996 0.43355 0.60431 1.00000
  N3 N 0.84996 0.93355 0.89569 1.00000
  N4 N 0.34996 0.06645 0.10431 1.00000
  N5 N 0.39610 0.58755 0.86366 1.00000
  N6 N 0.89610 0.41245 0.13634 1.00000
  N7 N 0.89610 0.91245 0.36366 1.00000
  N8 N 0.39610 0.08755 0.63634 1.00000
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