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ThMn(PN3)2

Alexandria ALEX

Alex-ID: agm067376232 · 空间群: C2/c (#15)

基础信息

化学式
ThMn(PN3)2
Alex-ID
agm067376232
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
219.32
ų
晶胞参数 a
6.5809
Å
晶胞参数 b
6.5809
Å
晶胞参数 c
5.2801
Å
α 角
78.46
°
β 角
101.54
°
γ 角
94.68
°

组成

元素组成(原子分数)
组成信息
化学式
ThMn(PN3)2
Th
2.00 · 10.0%
Mn
2.00 · 10.0%
P
4.00 · 20.0%
N
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.9533
eV/atom
校正后总能量
-169.3192
eV
原始总能量
-169.3192
eV

电子结构

间接带隙
0.8117
eV
直接带隙
0.9432
eV
费米能级态密度
-0.0904
总磁矩
5.9918
μB

其他信息

原型 ID

ABC2D6_307_spg15

分解产物

ThMn(PN3)2

计算时间

2025-01-05 20:23:28

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: agm067376232).

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 agm067376232
data_agm067376232
_cell_length_a     6.58092
_cell_length_b     6.58092
_cell_length_c     5.28014
_cell_angle_alpha  78.45853
_cell_angle_beta   101.54147
_cell_angle_gamma  94.67634
_cell_volume       219.31590
_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
  Th1 Th 0.69127 0.69127 0.75000 1.00000
  Th2 Th 0.30873 0.30873 0.25000 1.00000
  Mn1 Mn 0.09390 0.09390 0.75000 1.00000
  Mn2 Mn 0.90610 0.90610 0.25000 1.00000
  P1 P 0.62267 0.19432 0.78906 1.00000
  P2 P 0.19432 0.62267 0.71094 1.00000
  P3 P 0.37733 0.80568 0.21094 1.00000
  P4 P 0.80568 0.37733 0.28906 1.00000
  N1 N 0.80959 0.02902 0.86985 1.00000
  N2 N 0.02902 0.80959 0.63015 1.00000
  N3 N 0.19041 0.97098 0.13015 1.00000
  N4 N 0.97098 0.19041 0.36985 1.00000
  N5 N 0.38761 0.10927 0.69354 1.00000
  N6 N 0.10927 0.38761 0.80646 1.00000
  N7 N 0.61239 0.89073 0.30646 1.00000
  N8 N 0.89073 0.61239 0.19354 1.00000
  N9 N 0.63151 0.33110 0.02315 1.00000
  N10 N 0.33110 0.63151 0.47685 1.00000
  N11 N 0.36849 0.66890 0.97685 1.00000
  N12 N 0.66890 0.36849 0.52315 1.00000
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