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ThMn(VN2)2

Alexandria ALEX

Alex-ID: agm017493871 · 空间群: Imma (#74)

基础信息

化学式
ThMn(VN2)2
Alex-ID
agm017493871
元素数
4
位点数
16
空间群
Imma (#74)
晶系
orthorhombic
体积
180.60
ų
晶胞参数 a
6.3330
Å
晶胞参数 b
6.3330
Å
晶胞参数 c
6.3330
Å
α 角
119.65
°
β 角
119.60
°
γ 角
90.65
°

组成

元素组成(原子分数)
组成信息
化学式
ThMn(VN2)2
Th
2.00 · 12.5%
Mn
2.00 · 12.5%
V
4.00 · 25.0%
N
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.4079
eV/atom
形成能
-0.9313
eV/atom
校正后总能量
-148.1785
eV
原始总能量
-148.1785
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0106
eV
费米能级态密度
9.5225
总磁矩
10.8337
μB

其他信息

原型 ID

ABC2D4_985_spg5

分解产物

ThMnN2 VN

计算时间

2024-08-14 14:55:27.369407

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: agm017493871).

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 agm017493871
data_agm017493871
_cell_length_a     6.33299
_cell_length_b     6.33299
_cell_length_c     6.33299
_cell_angle_alpha  119.65190
_cell_angle_beta   119.60369
_cell_angle_gamma  90.64590
_cell_volume       180.59980
_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 0.50000 0.50000 0.00000 1.00000
  Th2 Th 0.00000 0.50000 0.50000 1.00000
  Mn1 Mn 0.50000 0.00000 0.00000 1.00000
  Mn2 Mn 0.50000 0.50000 0.50000 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  V2 V 0.50000 0.00000 0.50000 1.00000
  V3 V 0.00000 0.50000 0.00000 1.00000
  V4 V 0.00000 0.00000 0.50000 1.00000
  N1 N 0.24906 0.21365 0.46459 1.00000
  N2 N 0.24906 0.78447 0.03541 1.00000
  N3 N 0.75094 0.21553 0.96459 1.00000
  N4 N 0.75094 0.78635 0.53541 1.00000
  N5 N 0.78313 0.76838 0.01475 1.00000
  N6 N 0.25363 0.76838 0.48525 1.00000
  N7 N 0.74637 0.23162 0.51475 1.00000
  N8 N 0.21687 0.23162 0.98525 1.00000
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