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Th2U(CrN2)3

Alexandria ALEX

Alex-ID: agm040354963 · 空间群: C2/m (#12)

基础信息

化学式
Th2U(CrN2)3
Alex-ID
agm040354963
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
146.60
ų
晶胞参数 a
7.1684
Å
晶胞参数 b
7.1684
Å
晶胞参数 c
6.3527
Å
α 角
81.81
°
β 角
81.81
°
γ 角
27.00
°

组成

元素组成(原子分数)
组成信息
化学式
Th2U(CrN2)3
Th
2.00 · 16.7%
U
1.00 · 8.3%
Cr
3.00 · 25.0%
N
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.3097
eV/atom
形成能
-1.0265
eV/atom
校正后总能量
-115.0361
eV
原始总能量
-115.0361
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0079
eV
费米能级态密度
4.9451
总磁矩
3.9890
μB

其他信息

原型 ID

AB2C3D6_28_spg12

分解产物

Th3UN6 U4N7 Cr2N Cr

计算时间

2024-10-15 12:19:52.957608

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: agm040354963).

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 agm040354963
data_agm040354963
_cell_length_a     7.16838
_cell_length_b     7.16838
_cell_length_c     6.35270
_cell_angle_alpha  81.80961
_cell_angle_beta   81.80961
_cell_angle_gamma  26.99994
_cell_volume       146.60009
_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 0.16628 0.16628 0.67028 1.00000
  Th2 Th 0.83372 0.83372 0.32972 1.00000
  U1 U 0.50000 0.50000 0.00000 1.00000
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  Cr2 Cr 0.16255 0.16255 0.16557 1.00000
  Cr3 Cr 0.83745 0.83745 0.83443 1.00000
  N1 N 0.67215 0.67215 0.95234 1.00000
  N2 N 0.34563 0.34563 0.60903 1.00000
  N3 N 0.32785 0.32785 0.04766 1.00000
  N4 N 0.01211 0.01211 0.26736 1.00000
  N5 N 0.98789 0.98789 0.73264 1.00000
  N6 N 0.65437 0.65437 0.39097 1.00000
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