UPa2S3

Alexandria ALEX

Alex-ID: agm005649999 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式

UPa2S3

Alex-ID

agm005649999

元素数

位点数

空间群

Fddd (#70)

晶系

orthorhombic

体积

499.27

Å³

晶胞参数 a

6.7603

晶胞参数 b

6.7603

晶胞参数 c

12.1988

α 角

100.79

β 角

100.79

γ 角

108.92

组成

元素组成（原子分数）

组成信息

化学式

UPa2S3

4.00 · 16.7%

8.00 · 33.3%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.8503

eV/atom

校正后总能量

-215.4371

原始总能量

-207.4756

电子结构

间接带隙

0.0000

直接带隙

0.0024

费米能级态密度

41.6118

总磁矩

13.4880

μB

其他信息

原型 ID

AB2C3_2914_spg15

分解产物

UPa2S3

计算时间

2023-08-25 04:49:06.337105

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: agm005649999).

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 agm005649999
data_agm005649999
_cell_length_a     6.76031
_cell_length_b     6.76031
_cell_length_c     12.19881
_cell_angle_alpha  100.79180
_cell_angle_beta   100.79179
_cell_angle_gamma  108.92062
_cell_volume       499.27326
_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
  U1 U 0.91680 0.91680 0.83359 1.00000
  U2 U 0.33320 0.83320 0.66641 1.00000
  U3 U 0.16680 0.66680 0.33359 1.00000
  U4 U 0.08320 0.08320 0.16641 1.00000
  Pa1 Pa 0.99987 0.49987 0.99973 1.00000
  Pa2 Pa 0.41678 0.41678 0.83356 1.00000
  Pa3 Pa 0.83322 0.33322 0.66644 1.00000
  Pa4 Pa 0.25013 0.25013 0.50027 1.00000
  Pa5 Pa 0.74987 0.74987 0.49973 1.00000
  Pa6 Pa 0.66678 0.16678 0.33356 1.00000
  Pa7 Pa 0.58322 0.58322 0.16644 1.00000
  Pa8 Pa 0.50013 0.00013 0.00027 1.00000
  S1 S 0.16664 0.66874 0.83257 1.00000
  S2 S 0.66593 0.16383 0.83257 1.00000
  S3 S 0.08337 0.08126 0.66743 1.00000
  S4 S 0.58407 0.58617 0.66743 1.00000
  S5 S 0.00235 0.50235 0.50000 1.00000
  S6 S 0.49765 0.99765 0.50000 1.00000
  S7 S 0.41383 0.41593 0.33257 1.00000
  S8 S 0.91874 0.91663 0.33257 1.00000
  S9 S 0.83617 0.33407 0.16743 1.00000
  S10 S 0.33126 0.83336 0.16743 1.00000
  S11 S 0.24765 0.24765 0.00000 1.00000
  S12 S 0.75235 0.75235 1.00000 1.00000

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