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Pm2Nb3FeN6

Alexandria ALEX

Alex-ID: agm047684013 · 空间群: C2/m (#12)

基础信息

化学式
Pm2Nb3FeN6
Alex-ID
agm047684013
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
150.14
ų
晶胞参数 a
5.6130
Å
晶胞参数 b
5.6130
Å
晶胞参数 c
5.8087
Å
α 角
81.20
°
β 角
81.20
°
γ 角
120.42
°

组成

元素组成(原子分数)
组成信息
化学式
Pm2Nb3FeN6
Pm
2.00 · 16.7%
Nb
3.00 · 25.0%
Fe
1.00 · 8.3%
N
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.1771
eV/atom
形成能
-1.0959
eV/atom
校正后总能量
-109.0384
eV
原始总能量
-109.0384
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0032
eV
费米能级态密度
5.1951
总磁矩
4.0330
μB

其他信息

原型 ID

AB2C3D6_594_spg8

分解产物

PmNbN2 Pm(NbN2)2 Fe

计算时间

2024-10-22 14:06:04.568993

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: agm047684013).

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 agm047684013
data_agm047684013
_cell_length_a     5.61302
_cell_length_b     5.61302
_cell_length_c     5.80874
_cell_angle_alpha  81.19559
_cell_angle_beta   81.19559
_cell_angle_gamma  120.42040
_cell_volume       150.13975
_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
  Pm1 Pm 0.66785 0.33215 0.50000 1.00000
  Pm2 Pm 0.33215 0.66785 0.50000 1.00000
  Nb1 Nb 0.84925 0.15075 0.00000 1.00000
  Nb2 Nb 0.15075 0.84925 0.00000 1.00000
  Nb3 Nb 0.50000 0.50000 0.00000 1.00000
  Fe1 Fe 0.00000 0.00000 0.50000 1.00000
  N1 N 0.58228 0.90604 0.78580 1.00000
  N2 N 0.76696 0.76696 0.22976 1.00000
  N3 N 0.41772 0.09396 0.21420 1.00000
  N4 N 0.90604 0.58228 0.78580 1.00000
  N5 N 0.23304 0.23304 0.77024 1.00000
  N6 N 0.09396 0.41772 0.21420 1.00000
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