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ThNp2S3

Alexandria ALEX

Alex-ID: agm005758111 · 空间群: C2/m (#12)

基础信息

化学式
ThNp2S3
Alex-ID
agm005758111
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
261.74
ų
晶胞参数 a
6.8451
Å
晶胞参数 b
6.8451
Å
晶胞参数 c
6.8234
Å
α 角
99.61
°
β 角
99.61
°
γ 角
119.76
°

组成

元素组成(原子分数)
组成信息
化学式
ThNp2S3
Th
2.00 · 16.7%
Np
4.00 · 33.3%
S
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0429
eV/atom
形成能
-1.8547
eV/atom
校正后总能量
-113.6287
eV
原始总能量
-109.6479
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0069
eV
费米能级态密度
33.1266
总磁矩
7.9607
μB

其他信息

原型 ID

AB2C3_935_spg12

分解产物

ThS2 Np2S

计算时间

2023-08-25 04:53:59.384030

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: agm005758111).

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 agm005758111
data_agm005758111
_cell_length_a     6.84512
_cell_length_b     6.84512
_cell_length_c     6.82341
_cell_angle_alpha  99.61367
_cell_angle_beta   99.61368
_cell_angle_gamma  119.75707
_cell_volume       261.73691
_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 0.99838 0.00162 0.00000 1.00000
  Th2 Th 0.66829 0.33171 1.00000 1.00000
  Np1 Np 0.83334 0.16666 0.50000 1.00000
  Np2 Np 0.33333 0.66666 0.00000 1.00000
  Np3 Np 0.16427 0.83573 0.50000 1.00000
  Np4 Np 0.50241 0.49760 0.50000 1.00000
  S1 S 0.57026 0.90359 0.73950 1.00000
  S2 S 0.09641 0.42974 0.26050 1.00000
  S3 S 0.92191 0.58339 0.74246 1.00000
  S4 S 0.25006 0.25524 0.74246 1.00000
  S5 S 0.41661 0.07809 0.25754 1.00000
  S6 S 0.74476 0.74994 0.25754 1.00000
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