Pm3Er(ThS2)4

Alexandria ALEX

Alex-ID: agm004730652 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式

Pm3Er(ThS2)4

Alex-ID

agm004730652

元素数

位点数

空间群

R-3m (#166)

晶系

trigonal

体积

366.16

Å³

晶胞参数 a

7.9366

晶胞参数 b

8.1272

晶胞参数 c

7.9366

α 角

119.23

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

Pm3Er(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

0.0195

eV/atom

形成能

-2.2502

eV/atom

校正后总能量

-117.5271

原始总能量

-112.2194

电子结构

间接带隙

0.0000

直接带隙

0.0377

费米能级态密度

5.5038

总磁矩

-0.0005

μB

其他信息

原型 ID

AB3C4D8_20_spg12

分解产物

Er4ThS5 Pm4ErS5 PmTh3S4

计算时间

2023-02-05 17:10:06.624121

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: agm004730652).

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 agm004730652
data_agm004730652
_cell_length_a     7.93661
_cell_length_b     8.12724
_cell_length_c     7.93661
_cell_angle_alpha  119.22785
_cell_angle_beta   120.00002
_cell_angle_gamma  90.00000
_cell_volume       366.15851
_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
  Pm1 Pm 0.50000 0.50000 0.00000 1.00000
  Pm2 Pm 0.50000 0.50000 0.50000 1.00000
  Pm3 Pm 0.00000 0.50000 0.50000 1.00000
  Er1 Er 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 0.24337 0.74071 0.99734 1.00000
  S2 S 0.24337 0.74071 0.48674 1.00000
  S3 S 0.25144 0.25433 0.50289 1.00000
  S4 S 0.75397 0.74071 0.99734 1.00000
  S5 S 0.24603 0.25929 0.00266 1.00000
  S6 S 0.74856 0.74567 0.49711 1.00000
  S7 S 0.75663 0.25929 0.51326 1.00000
  S8 S 0.75663 0.25929 0.00266 1.00000

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