Th2PaS3

Alexandria ALEX

Alex-ID: agm005690972 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Th2PaS3

Alex-ID

agm005690972

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

270.58

Å³

晶胞参数 a

6.9704

晶胞参数 b

6.9704

晶胞参数 c

6.8867

α 角

99.78

β 角

99.78

γ 角

120.59

组成

元素组成（原子分数）

组成信息

化学式

Th2PaS3

4.00 · 33.3%

2.00 · 16.7%

6.00 · 50.0%

能量与稳定性

凸包上方能量

0.0091

eV/atom

形成能

-2.0821

eV/atom

校正后总能量

-98.4373

原始总能量

-94.4565

电子结构

间接带隙

0.0000

直接带隙

0.0076

费米能级态密度

11.7677

总磁矩

0.0001

μB

其他信息

原型 ID

AB2C3_417_spg8

分解产物

Th2PaS3

计算时间

2023-08-25 04:35:00.379796

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: agm005690972).

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

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样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005690972
data_agm005690972
_cell_length_a     6.97035
_cell_length_b     6.97035
_cell_length_c     6.88672
_cell_angle_alpha  99.77559
_cell_angle_beta   99.77558
_cell_angle_gamma  120.59448
_cell_volume       270.58081
_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 0.83333 0.16667 0.50000 1.00000
  Th2 Th 0.33333 0.66666 0.00000 1.00000
  Th3 Th 0.16925 0.83075 0.50000 1.00000
  Th4 Th 0.49742 0.50258 0.50000 1.00000
  Pa1 Pa 0.00096 0.99905 1.00000 1.00000
  Pa2 Pa 0.66571 0.33429 1.00000 1.00000
  S1 S 0.59316 0.92649 0.75950 1.00000
  S2 S 0.07351 0.40684 0.24050 1.00000
  S3 S 0.91255 0.58473 0.75565 1.00000
  S4 S 0.25140 0.24588 0.75565 1.00000
  S5 S 0.41527 0.08745 0.24435 1.00000
  S6 S 0.75412 0.74860 0.24435 1.00000

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