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Ac(Mn4N3)2

Alexandria ALEX

Alex-ID: agm072116166 · 空间群: R-3 (#148)

基础信息

化学式
Ac(Mn4N3)2
Alex-ID
agm072116166
元素数
3
位点数
15
空间群
R-3 (#148)
晶系
trigonal
体积
171.02
ų
晶胞参数 a
5.6043
Å
晶胞参数 b
5.6043
Å
晶胞参数 c
5.6043
Å
α 角
97.53
°
β 角
97.53
°
γ 角
97.53
°

组成

元素组成(原子分数)
组成信息
化学式
Ac(Mn4N3)2
Ac
1.00 · 6.7%
Mn
8.00 · 53.3%
N
6.00 · 40.0%

能量与稳定性

凸包上方能量
0.1999
eV/atom
形成能
-0.3833
eV/atom
校正后总能量
-130.9298
eV
原始总能量
-130.9298
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
10.5583
总磁矩
9.3251
μB

其他信息

原型 ID

AB6C8_360_spg148

分解产物

Mn2N Ac2MnN4 MnN

计算时间

2024-10-06 22:43:06.678512

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: agm072116166).

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 agm072116166
data_agm072116166
_cell_length_a     5.60432
_cell_length_b     5.60432
_cell_length_c     5.60432
_cell_angle_alpha  97.53037
_cell_angle_beta   97.53037
_cell_angle_gamma  97.53037
_cell_volume       171.02055
_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
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.65299 0.65299 0.65299 1.00000
  Mn2 Mn 0.34701 0.34701 0.34701 1.00000
  Mn3 Mn 0.30558 0.53660 0.86288 1.00000
  Mn4 Mn 0.53660 0.86288 0.30558 1.00000
  Mn5 Mn 0.86288 0.30558 0.53660 1.00000
  Mn6 Mn 0.69442 0.46340 0.13712 1.00000
  Mn7 Mn 0.46340 0.13712 0.69442 1.00000
  Mn8 Mn 0.13712 0.69442 0.46340 1.00000
  N1 N 0.82392 0.74296 0.36431 1.00000
  N2 N 0.74296 0.36431 0.82392 1.00000
  N3 N 0.36431 0.82392 0.74296 1.00000
  N4 N 0.17608 0.25704 0.63569 1.00000
  N5 N 0.25704 0.63569 0.17608 1.00000
  N6 N 0.63569 0.17608 0.25704 1.00000
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