导航

HEAS Data Platform · 材料科学计算数据库

Nd4Mn3CrN8

Alexandria ALEX

Alex-ID: agm044338482 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Nd4Mn3CrN8
Alex-ID
agm044338482
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
194.01
ų
晶胞参数 a
6.4064
Å
晶胞参数 b
6.4064
Å
晶胞参数 c
6.4064
Å
α 角
61.94
°
β 角
61.94
°
γ 角
61.94
°

组成

元素组成（原子分数）
组成信息
化学式
Nd4Mn3CrN8
Nd
4.00 · 25.0%
Mn
3.00 · 18.8%
Cr
1.00 · 6.3%
N
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.2881
eV/atom
形成能
-0.8171
eV/atom
校正后总能量
-132.9148
eV
原始总能量
-132.9148
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0198
eV
费米能级态密度
3.8676
总磁矩
8.9975
μB

其他信息

原型 ID

AB3C4D8_20_spg12

分解产物

Nd2MnN3 Mn2N Nd2CrN4

计算时间

2024-10-22 17:26:34.613902

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: agm044338482).

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 agm044338482
data_agm044338482
_cell_length_a     6.40636
_cell_length_b     6.40636
_cell_length_c     6.40636
_cell_angle_alpha  61.94440
_cell_angle_beta   61.94440
_cell_angle_gamma  61.94440
_cell_volume       194.00598
_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
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Nd2 Nd 0.50000 0.00000 0.00000 1.00000
  Nd3 Nd 0.00000 0.50000 0.00000 1.00000
  Nd4 Nd 0.00000 0.00000 0.50000 1.00000
  Mn1 Mn 0.50000 0.00000 0.50000 1.00000
  Mn2 Mn 0.50000 0.50000 0.00000 1.00000
  Mn3 Mn 0.00000 0.50000 0.50000 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  N1 N 0.23191 0.23191 0.72975 1.00000
  N2 N 0.23191 0.72975 0.23191 1.00000
  N3 N 0.26933 0.26933 0.26933 1.00000
  N4 N 0.72975 0.23191 0.23191 1.00000
  N5 N 0.27025 0.76809 0.76809 1.00000
  N6 N 0.73067 0.73067 0.73067 1.00000
  N7 N 0.76809 0.27025 0.76809 1.00000
  N8 N 0.76809 0.76809 0.27025 1.00000
获取直接链接