ScU(H3Pd)2

Alexandria ALEX

Alex-ID: agm007780992 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

ScU(H3Pd)2

Alex-ID

agm007780992

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

195.30

Å³

晶胞参数 a

5.7263

晶胞参数 b

7.5916

晶胞参数 c

6.1647

α 角

61.40

β 角

62.20

γ 角

60.54

组成

元素组成（原子分数）

组成信息

化学式

ScU(H3Pd)2

2.00 · 10.0%

12.00 · 60.0%

4.00 · 20.0%

能量与稳定性

凸包上方能量

0.1379

eV/atom

形成能

-0.3504

eV/atom

校正后总能量

-101.8966

原始总能量

-101.8966

电子结构

间接带隙

0.0000

直接带隙

0.0067

费米能级态密度

9.8090

总磁矩

1.3186

μB

其他信息

原型 ID

ABC2D6_1732_spg15

分解产物

Sc(HPd)4 U4H15 Sc2HPd6 ScH3

计算时间

2025-05-27 05:39:49

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: agm007780992).

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 agm007780992
data_agm007780992
_cell_length_a     5.72634
_cell_length_b     7.59160
_cell_length_c     6.16472
_cell_angle_alpha  61.39591
_cell_angle_beta   62.19998
_cell_angle_gamma  60.54337
_cell_volume       195.29536
_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
  Sc1 Sc 0.68395 0.13953 0.98624 1.00000
  Sc2 Sc 0.31605 0.86047 0.01376 1.00000
  U1 U 0.78519 0.60697 0.43059 1.00000
  U2 U 0.21483 0.39302 0.56942 1.00000
  H1 H 0.95274 0.83834 0.06417 1.00000
  H2 H 0.49155 0.90604 0.20814 1.00000
  H3 H 0.04727 0.16165 0.93583 1.00000
  H4 H 0.50845 0.09395 0.79189 1.00000
  H5 H 0.33217 0.75952 0.70174 1.00000
  H6 H 0.20296 0.30245 0.23774 1.00000
  H7 H 0.66781 0.24048 0.29824 1.00000
  H8 H 0.79700 0.69757 0.76225 1.00000
  H9 H 0.51869 0.40149 0.69678 1.00000
  H10 H 0.94482 0.24555 0.60718 1.00000
  H11 H 0.48135 0.59850 0.30322 1.00000
  H12 H 0.05519 0.75445 0.39283 1.00000
  Pd1 Pd 0.75550 0.97889 0.51999 1.00000
  Pd2 Pd 0.75103 0.47494 0.04127 1.00000
  Pd3 Pd 0.24448 0.02114 0.48001 1.00000
  Pd4 Pd 0.24898 0.52505 0.95872 1.00000

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