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AlCuH3Pd

Alexandria ALEX

Alex-ID: agm006987301 · 空间群: P-1 (#2)

基础信息

化学式
AlCuH3Pd
Alex-ID
agm006987301
元素数
4
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
125.10
ų
晶胞参数 a
3.1870
Å
晶胞参数 b
5.2569
Å
晶胞参数 c
7.9286
Å
α 角
96.09
°
β 角
77.50
°
γ 角
104.97
°

组成

元素组成(原子分数)
组成信息
化学式
AlCuH3Pd
Al
2.00 · 16.7%
Cu
2.00 · 16.7%
H
6.00 · 50.0%
Pd
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.2636
eV/atom
形成能
-0.0537
eV/atom
校正后总能量
-46.2796
eV
原始总能量
-46.2796
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.2370
eV
费米能级态密度
1.3893
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD3_1026_spg2

分解产物

AlPd CuH4 Cu

计算时间

2024-01-27 12:32:24.149447

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: agm006987301).

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 agm006987301
data_agm006987301
_cell_length_a     3.18703
_cell_length_b     5.25686
_cell_length_c     7.92863
_cell_angle_alpha  96.09111
_cell_angle_beta   77.49604
_cell_angle_gamma  104.96973
_cell_volume       125.10498
_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
  Al1 Al 0.07834 0.40518 0.83574 1.00000
  Al2 Al 0.92166 0.59482 0.16426 1.00000
  Cu1 Cu 0.25341 0.34971 0.39568 1.00000
  Cu2 Cu 0.74659 0.65029 0.60432 1.00000
  H1 H 0.60341 0.07691 0.85881 1.00000
  H2 H 0.39659 0.92309 0.14119 1.00000
  H3 H 0.33588 0.79399 0.57308 1.00000
  H4 H 0.66412 0.20601 0.42692 1.00000
  H5 H 0.91333 0.67178 0.95208 1.00000
  H6 H 0.08667 0.32822 0.04792 1.00000
  Pd1 Pd 0.57235 0.13603 0.66050 1.00000
  Pd2 Pd 0.42765 0.86397 0.33950 1.00000
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