Mn3Ga3N5

Alexandria ALEX

Alex-ID: agm005230049 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Mn3Ga3N5

Alex-ID

agm005230049

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

273.39

Å³

晶胞参数 a

6.3327

晶胞参数 b

5.9634

晶胞参数 c

7.8718

α 角

91.30

β 角

110.45

γ 角

99.79

组成

元素组成（原子分数）

组成信息

化学式

Mn3Ga3N5

6.00 · 27.3%

10.00 · 45.5%

能量与稳定性

凸包上方能量

0.3457

eV/atom

形成能

-0.2131

eV/atom

校正后总能量

-157.4055

原始总能量

-157.4055

电子结构

间接带隙

0.0000

直接带隙

0.0120

费米能级态密度

6.7299

总磁矩

4.1728

μB

其他信息

原型 ID

A3B3C5_119_spg2

分解产物

Mn2N GaN MnN

计算时间

2023-05-09 04:57:36.064470

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: agm005230049).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005230049
data_agm005230049
_cell_length_a     6.33265
_cell_length_b     5.96340
_cell_length_c     7.87178
_cell_angle_alpha  91.29877
_cell_angle_beta   110.45011
_cell_angle_gamma  99.78998
_cell_volume       273.39323
_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 0.16820 0.63873 0.29623 1.00000
  Mn2 Mn 0.83180 0.36127 0.70377 1.00000
  Mn3 Mn 0.77073 0.29732 0.07027 1.00000
  Mn4 Mn 0.22927 0.70268 0.92973 1.00000
  Mn5 Mn 0.35946 0.47150 0.72282 1.00000
  Mn6 Mn 0.64054 0.52850 0.27718 1.00000
  Ga1 Ga 0.79400 0.87644 0.02399 1.00000
  Ga2 Ga 0.20600 0.12356 0.97601 1.00000
  Ga3 Ga 0.08065 0.18307 0.32724 1.00000
  Ga4 Ga 0.91935 0.81693 0.67276 1.00000
  Ga5 Ga 0.53082 0.99969 0.33158 1.00000
  Ga6 Ga 0.46918 0.00031 0.66842 1.00000
  N1 N 0.39818 0.69128 0.19496 1.00000
  N2 N 0.60182 0.30872 0.80504 1.00000
  N3 N 0.24091 0.47264 0.48450 1.00000
  N4 N 0.75909 0.52736 0.51550 1.00000
  N5 N 0.85815 0.61812 0.16958 1.00000
  N6 N 0.14185 0.38188 0.83042 1.00000
  N7 N 0.74724 0.04910 0.58060 1.00000
  N8 N 0.25276 0.95090 0.41940 1.00000
  N9 N 0.51564 0.22845 0.16291 1.00000
  N10 N 0.48436 0.77155 0.83709 1.00000

获取直接链接