PrThUS5

Alexandria ALEX

Alex-ID: agm005262246 · 空间群: P2_12_12_1 (#19)

Alexandria Database API

基础信息

化学式

PrThUS5

Alex-ID

agm005262246

元素数

位点数

空间群

P2_12_12_1 (#19)

晶系

orthorhombic

体积

731.26

Å³

晶胞参数 a

7.5001

晶胞参数 b

8.0633

晶胞参数 c

12.0919

α 角

90.00

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

PrThUS5

4.00 · 12.5%

20.00 · 62.5%

能量与稳定性

凸包上方能量

0.0542

eV/atom

形成能

-2.2288

eV/atom

校正后总能量

-247.8496

原始总能量

-234.5804

电子结构

间接带隙

0.0000

直接带隙

0.0151

费米能级态密度

28.2473

总磁矩

10.0866

μB

其他信息

原型 ID

ABCD5_22_spg19

分解产物

U2S3 Pr2ThS5 ThS2

计算时间

2024-10-08 17:30:36

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: agm005262246).

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 agm005262246
data_agm005262246
_cell_length_a     7.50008
_cell_length_b     8.06330
_cell_length_c     12.09191
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       731.26314
_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 0.97700 0.75131 0.93012 1.00000
  Pr2 Pr 0.52300 0.24869 0.43012 1.00000
  Pr3 Pr 0.02300 0.25131 0.56988 1.00000
  Pr4 Pr 0.47700 0.74869 0.06988 1.00000
  Th1 Th 0.02295 0.75052 0.57430 1.00000
  Th2 Th 0.47705 0.24948 0.07430 1.00000
  Th3 Th 0.97705 0.25052 0.92570 1.00000
  Th4 Th 0.52295 0.74948 0.42570 1.00000
  U1 U 0.43247 0.49681 0.75465 1.00000
  U2 U 0.06753 0.50319 0.25465 1.00000
  U3 U 0.56753 0.99681 0.74535 1.00000
  U4 U 0.93247 0.00319 0.24535 1.00000
  S1 S 0.66124 0.28592 0.65277 1.00000
  S2 S 0.83876 0.71408 0.15277 1.00000
  S3 S 0.33876 0.78592 0.84723 1.00000
  S4 S 0.16124 0.21408 0.34723 1.00000
  S5 S 0.33735 0.20899 0.85185 1.00000
  S6 S 0.16265 0.79101 0.35185 1.00000
  S7 S 0.66265 0.70899 0.64815 1.00000
  S8 S 0.83735 0.29101 0.14815 1.00000
  S9 S 0.30334 0.50810 0.53626 1.00000
  S10 S 0.19666 0.49190 0.03626 1.00000
  S11 S 0.69666 0.00810 0.96374 1.00000
  S12 S 0.80334 0.99190 0.46374 1.00000
  S13 S 0.67186 0.48987 0.93588 1.00000
  S14 S 0.82814 0.51013 0.43588 1.00000
  S15 S 0.32814 0.98987 0.56412 1.00000
  S16 S 0.17186 0.01013 0.06412 1.00000
  S17 S 0.04257 0.49977 0.75031 1.00000
  S18 S 0.45743 0.50023 0.25031 1.00000
  S19 S 0.95743 0.99977 0.74969 1.00000
  S20 S 0.54257 0.00023 0.24969 1.00000

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