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ThU2Mo3N8

Alexandria ALEX

Alex-ID: agm040856483 · 空间群: R3m (#160)

Alexandria Database API

基础信息

化学式
ThU2Mo3N8
Alex-ID
agm040856483
元素数
4
位点数
14
空间群
R3m (#160)
晶系
trigonal
体积
190.93
ų
晶胞参数 a
6.5186
Å
晶胞参数 b
6.5186
Å
晶胞参数 c
6.5186
Å
α 角
58.90
°
β 角
58.90
°
γ 角
58.90
°

组成

元素组成（原子分数）
组成信息
化学式
ThU2Mo3N8
Th
1.00 · 7.1%
U
2.00 · 14.3%
Mo
3.00 · 21.4%
N
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.2687
eV/atom
形成能
-0.9746
eV/atom
校正后总能量
-139.7559
eV
原始总能量
-139.7559
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
10.7581
总磁矩
1.6962
μB

其他信息

原型 ID

AB2C3D8_186_spg160

分解产物

Th3MoN6 U4N7 Mo2N MoN

计算时间

2024-10-22 18:07:02.293813

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: agm040856483).

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 agm040856483
data_agm040856483
_cell_length_a     6.51855
_cell_length_b     6.51855
_cell_length_c     6.51855
_cell_angle_alpha  58.89805
_cell_angle_beta   58.89805
_cell_angle_gamma  58.89805
_cell_volume       190.93081
_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 0.13821 0.13821 0.13821 1.00000
  U1 U 0.89661 0.89661 0.89661 1.00000
  U2 U 0.48686 0.48686 0.48686 1.00000
  Mo1 Mo 0.95695 0.52209 0.52209 1.00000
  Mo2 Mo 0.52209 0.52209 0.95695 1.00000
  Mo3 Mo 0.52209 0.95695 0.52209 1.00000
  N1 N 0.75680 0.75680 0.75680 1.00000
  N2 N 0.27299 0.27299 0.27299 1.00000
  N3 N 0.72898 0.28977 0.72898 1.00000
  N4 N 0.72898 0.72898 0.28977 1.00000
  N5 N 0.28977 0.72898 0.72898 1.00000
  N6 N 0.70338 0.25181 0.25181 1.00000
  N7 N 0.25181 0.25181 0.70338 1.00000
  N8 N 0.25181 0.70338 0.25181 1.00000
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