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Sc2ZnH6Pd

Alexandria ALEX

Alex-ID: agm007407780 · 空间群: Cm (#8)

基础信息

化学式
Sc2ZnH6Pd
Alex-ID
agm007407780
元素数
4
位点数
10
空间群
Cm (#8)
晶系
monoclinic
体积
98.11
ų
晶胞参数 a
4.2192
Å
晶胞参数 b
5.2767
Å
晶胞参数 c
5.1497
Å
α 角
108.43
°
β 角
114.18
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Sc2ZnH6Pd
Sc
2.00 · 20.0%
Zn
1.00 · 10.0%
H
6.00 · 60.0%
Pd
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.2193
eV/atom
形成能
-0.3912
eV/atom
校正后总能量
-42.4850
eV
原始总能量
-42.4850
eV

电子结构

间接带隙
0.4490
eV
直接带隙
0.5794
eV
费米能级态密度
-0.0868
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_1_spg225

分解产物

ScH3 ZnPd

计算时间

2025-04-29 17:44:40

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: agm007407780).

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 agm007407780
data_agm007407780
_cell_length_a     4.21921
_cell_length_b     5.27670
_cell_length_c     5.14972
_cell_angle_alpha  108.42638
_cell_angle_beta   114.18320
_cell_angle_gamma  90.00213
_cell_volume       98.10946
_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 0.80640 0.30951 0.61283 1.00000
  Sc2 Sc 0.31130 0.80595 0.62263 1.00000
  Zn1 Zn 0.06247 0.05268 0.12471 1.00000
  H1 H 0.69728 0.63026 0.88155 1.00000
  H2 H 0.75353 0.65774 0.50732 1.00000
  H3 H 0.18755 0.14499 0.85914 1.00000
  H4 H 0.67148 0.14504 0.85910 1.00000
  H5 H 0.22676 0.36100 0.45348 1.00000
  H6 H 0.18433 0.63017 0.88153 1.00000
  Pd1 Pd 0.59788 0.76659 0.19565 1.00000
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