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Th2W2N7

Alexandria ALEX

Alex-ID: agm003319213 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Th2W2N7
Alex-ID
agm003319213
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
187.34
ų
晶胞参数 a
6.1579
Å
晶胞参数 b
5.2313
Å
晶胞参数 c
6.1579
Å
α 角
97.13
°
β 角
74.75
°
γ 角
82.87
°

组成

元素组成（原子分数）
组成信息
化学式
Th2W2N7
Th
2.00 · 18.2%
W
2.00 · 18.2%
N
7.00 · 63.6%

能量与稳定性

凸包上方能量
0.1098
eV/atom
形成能
-1.1052
eV/atom
校正后总能量
-108.5758
eV
原始总能量
-108.5758
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0306
eV
费米能级态密度
8.1578
总磁矩
0.6789
μB

其他信息

原型 ID

A2B2C7_1_spg12

分解产物

Th3WN6 W2N3 N2

计算时间

2022-01-22 11:41:17.926170

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: agm003319213).

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 agm003319213
data_agm003319213
_cell_length_a     6.15786
_cell_length_b     5.23132
_cell_length_c     6.15786
_cell_angle_alpha  97.13002
_cell_angle_beta   74.75159
_cell_angle_gamma  82.86998
_cell_volume       187.34040
_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 0.69700 0.50000 0.69700 1.00000
  Th2 Th 0.30300 0.50000 0.30300 1.00000
  W1 W 0.76932 0.90825 0.23068 1.00000
  W2 W 0.23068 0.09175 0.76932 1.00000
  N1 N 0.08478 0.28844 0.59934 1.00000
  N2 N 0.59934 0.71156 0.08478 1.00000
  N3 N 0.91522 0.71156 0.40066 1.00000
  N4 N 0.40066 0.28844 0.91522 1.00000
  N5 N 0.00000 0.00000 0.00000 1.00000
  N6 N 0.40353 0.77371 0.59647 1.00000
  N7 N 0.59647 0.22629 0.40353 1.00000
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