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NaThCuS3

Alexandria ALEX

Alex-ID: agm056153045 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式
NaThCuS3
Alex-ID
agm056153045
元素数
4
位点数
12
空间群
P2_1/m (#11)
晶系
monoclinic
体积
267.48
ų
晶胞参数 a
3.8611
Å
晶胞参数 b
8.3982
Å
晶胞参数 c
8.4149
Å
α 角
78.60
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
NaThCuS3
Na
2.00 · 16.7%
Th
2.00 · 16.7%
Cu
2.00 · 16.7%
S
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0409
eV/atom
形成能
-1.6739
eV/atom
校正后总能量
-70.6541
eV
原始总能量
-66.6734
eV

电子结构

间接带隙
1.4076
eV
直接带隙
1.4438
eV
费米能级态密度
-0.0002
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD3_1_spg11

分解产物

NaThCuS3

计算时间

2024-10-15 15:11:53.879825

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: agm056153045).

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 agm056153045
data_agm056153045
_cell_length_a     3.86115
_cell_length_b     8.39816
_cell_length_c     8.41494
_cell_angle_alpha  78.59747
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       267.48175
_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
  Na1 Na 0.75000 0.64178 0.33067 1.00000
  Na2 Na 0.25000 0.35822 0.66933 1.00000
  Th1 Th 0.75000 0.17086 0.27225 1.00000
  Th2 Th 0.25000 0.82914 0.72775 1.00000
  Cu1 Cu 0.75000 0.08404 0.91269 1.00000
  Cu2 Cu 0.25000 0.91596 0.08731 1.00000
  S1 S 0.25000 0.91727 0.36384 1.00000
  S2 S 0.75000 0.08273 0.63616 1.00000
  S3 S 0.75000 0.79207 0.99821 1.00000
  S4 S 0.25000 0.20793 0.00179 1.00000
  S5 S 0.25000 0.38454 0.33642 1.00000
  S6 S 0.75000 0.61546 0.66358 1.00000
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