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Sc(H4Pd)3

Alexandria ALEX

Alex-ID: agm081293554 · 空间群: P1 (#1)

基础信息

化学式
Sc(H4Pd)3
Alex-ID
agm081293554
元素数
3
位点数
16
空间群
P1 (#1)
晶系
triclinic
体积
136.04
ų
晶胞参数 a
5.2924
Å
晶胞参数 b
4.9828
Å
晶胞参数 c
6.0805
Å
α 角
101.50
°
β 角
63.65
°
γ 角
108.35
°

组成

元素组成(原子分数)
组成信息
化学式
Sc(H4Pd)3
Sc
1.00 · 6.3%
H
12.00 · 75.0%
Pd
3.00 · 18.8%

能量与稳定性

凸包上方能量
0.1085
eV/atom
形成能
-0.1349
eV/atom
校正后总能量
-62.9448
eV
原始总能量
-62.9448
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
2.6714
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C12_989_spg1

分解产物

Sc(HPd)4 H4Pd ScH3

计算时间

2025-05-28 18:20:38

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: agm081293554).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm081293554
data_agm081293554
_cell_length_a     5.29239
_cell_length_b     4.98284
_cell_length_c     6.08045
_cell_angle_alpha  101.50092
_cell_angle_beta   63.64636
_cell_angle_gamma  108.35308
_cell_volume       136.03960
_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 0.58958 0.54725 0.56237 1.00000
  H1 H 0.88510 0.76759 0.72920 1.00000
  H2 H 0.05830 0.13445 0.12532 1.00000
  H3 H 0.23030 0.15960 0.63080 1.00000
  H4 H 0.65036 0.79188 0.27643 1.00000
  H5 H 0.47090 0.40941 0.91030 1.00000
  H6 H 0.73236 0.34714 0.21013 1.00000
  H7 H 0.03812 0.74177 0.38029 1.00000
  H8 H 0.76028 0.66928 0.83194 1.00000
  H9 H 0.49235 0.70509 0.29087 1.00000
  H10 H 0.70603 0.06427 0.60271 1.00000
  H11 H 0.54142 0.27089 0.25977 1.00000
  H12 H 0.22754 0.68810 0.83699 1.00000
  Pd1 Pd 0.35975 0.05422 0.84136 1.00000
  Pd2 Pd 0.15087 0.52862 0.11253 1.00000
  Pd3 Pd 0.10676 0.12044 0.39900 1.00000
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