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Np(MnP3)4

Alexandria ALEX

Alex-ID: agm006013142 · 空间群: Im-3 (#204)

基础信息

化学式
Np(MnP3)4
Alex-ID
agm006013142
元素数
3
位点数
17
空间群
Im-3 (#204)
晶系
cubic
体积
245.93
ų
晶胞参数 a
6.8362
Å
晶胞参数 b
6.8362
Å
晶胞参数 c
6.8362
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°

组成

元素组成(原子分数)
组成信息
化学式
Np(MnP3)4
Np
1.00 · 5.9%
Mn
4.00 · 23.5%
P
12.00 · 70.6%

能量与稳定性

凸包上方能量
0.0465
eV/atom
形成能
-0.4297
eV/atom
校正后总能量
-121.8421
eV
原始总能量
-121.8421
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
17.6744
总磁矩
-0.9754
μB

其他信息

原型 ID

AB4C12_67_spg204

分解产物

Np3MnP5 MnP4 MnP

计算时间

2023-08-07 16:48:54.445355

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: agm006013142).

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 agm006013142
data_agm006013142
_cell_length_a     6.83617
_cell_length_b     6.83617
_cell_length_c     6.83617
_cell_angle_alpha  109.47117
_cell_angle_beta   109.47128
_cell_angle_gamma  109.47123
_cell_volume       245.93275
_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
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.00000 0.50000 0.00000 1.00000
  Mn2 Mn 0.50000 0.00000 0.00000 1.00000
  Mn3 Mn 0.50000 0.50000 0.50000 1.00000
  Mn4 Mn 0.00000 0.00000 0.50000 1.00000
  P1 P 0.85332 0.35046 0.20378 1.00000
  P2 P 0.35046 0.49714 0.14668 1.00000
  P3 P 0.79622 0.14668 0.64954 1.00000
  P4 P 0.35046 0.20378 0.85332 1.00000
  P5 P 0.20378 0.85332 0.35046 1.00000
  P6 P 0.64954 0.50286 0.85332 1.00000
  P7 P 0.49714 0.14668 0.35046 1.00000
  P8 P 0.50286 0.85332 0.64954 1.00000
  P9 P 0.64954 0.79622 0.14668 1.00000
  P10 P 0.85332 0.64954 0.50286 1.00000
  P11 P 0.14668 0.35046 0.49714 1.00000
  P12 P 0.14668 0.64954 0.79622 1.00000
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