Pr3Ho(ThS2)4

Alexandria ALEX

Alex-ID: agm004730438 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式

Pr3Ho(ThS2)4

Alex-ID

agm004730438

元素数

位点数

空间群

R-3m (#166)

晶系

trigonal

体积

374.28

Å³

晶胞参数 a

8.0217

晶胞参数 b

8.1586

晶胞参数 c

8.0212

α 角

119.44

β 角

120.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Pr3Ho(ThS2)4

3.00 · 18.8%

1.00 · 6.3%

4.00 · 25.0%

8.00 · 50.0%

能量与稳定性

凸包上方能量

0.0221

eV/atom

形成能

-2.2425

eV/atom

校正后总能量

-117.5187

原始总能量

-112.2110

电子结构

间接带隙

0.0000

直接带隙

0.0363

费米能级态密度

5.9532

总磁矩

-0.0004

μB

其他信息

原型 ID

AB3C4D8_20_spg12

分解产物

PrTh3S4 PrHoS2 Pr4HoS5

计算时间

2023-02-05 15:48:17.450707

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: agm004730438).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm004730438
data_agm004730438
_cell_length_a     8.02173
_cell_length_b     8.15864
_cell_length_c     8.02116
_cell_angle_alpha  119.44275
_cell_angle_beta   120.00233
_cell_angle_gamma  90.00000
_cell_volume       374.28269
_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
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Pr2 Pr 0.50000 0.50000 0.50000 1.00000
  Pr3 Pr 0.00000 0.50000 0.50000 1.00000
  Ho1 Ho 0.00000 0.50000 0.00000 1.00000
  Th1 Th 0.50000 0.00000 0.00000 1.00000
  Th2 Th 0.50000 0.00000 0.50000 1.00000
  Th3 Th 0.00000 0.00000 0.00000 1.00000
  Th4 Th 0.00000 0.00000 0.50000 1.00000
  S1 S 0.24410 0.74578 0.00168 1.00000
  S2 S 0.24409 0.74577 0.48817 1.00000
  S3 S 0.24924 0.24771 0.49847 1.00000
  S4 S 0.75758 0.74578 0.00168 1.00000
  S5 S 0.24242 0.25422 0.99832 1.00000
  S6 S 0.75076 0.75229 0.50153 1.00000
  S7 S 0.75591 0.25423 0.51183 1.00000
  S8 S 0.75590 0.25422 0.99832 1.00000

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