U2PdS4

Alexandria ALEX

Alex-ID: agm005286479 · 空间群: Fdd2 (#43)

Alexandria Database API

基础信息

化学式

U2PdS4

Alex-ID

agm005286479

元素数

位点数

空间群

Fdd2 (#43)

晶系

orthorhombic

体积

288.16

Å³

晶胞参数 a

8.4675

晶胞参数 b

7.7750

晶胞参数 c

6.7160

α 角

71.08

β 角

60.30

γ 角

48.62

组成

元素组成（原子分数）

组成信息

化学式

U2PdS4

4.00 · 28.6%

2.00 · 14.3%

8.00 · 57.1%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.6312

eV/atom

校正后总能量

-111.3948

原始总能量

-106.0871

电子结构

间接带隙

0.0000

直接带隙

0.0013

费米能级态密度

25.8065

总磁矩

7.9990

μB

其他信息

原型 ID

AB2C4_1824_spg43

分解产物

U2PdS4

计算时间

2023-05-06 20:58:55.851054

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: agm005286479).

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 agm005286479
data_agm005286479
_cell_length_a     8.46748
_cell_length_b     7.77503
_cell_length_c     6.71599
_cell_angle_alpha  71.08298
_cell_angle_beta   60.29962
_cell_angle_gamma  48.61740
_cell_volume       288.16191
_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 0.41983 0.52749 0.18275 1.00000
  U2 U 0.86993 0.18275 0.52749 1.00000
  U3 U 0.06725 0.38007 0.83017 1.00000
  U4 U 0.72251 0.83017 0.38007 1.00000
  Pd1 Pd 0.25000 0.25000 0.25000 1.00000
  Pd2 Pd 1.00000 0.00000 0.00000 1.00000
  S1 S 0.69881 0.55507 0.24149 1.00000
  S2 S 0.50463 0.24149 0.55507 1.00000
  S3 S 0.00851 0.74537 0.55119 1.00000
  S4 S 0.69493 0.55119 0.74537 1.00000
  S5 S 0.13628 0.58849 0.02231 1.00000
  S6 S 0.25292 0.02231 0.58849 1.00000
  S7 S 0.66151 0.11372 0.99708 1.00000
  S8 S 0.22769 0.99708 0.11372 1.00000

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