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AlCu(H3Pd)2

Alexandria ALEX

Alex-ID: agm007459709 · 空间群: P-1 (#2)

基础信息

化学式
AlCu(H3Pd)2
Alex-ID
agm007459709
元素数
4
位点数
20
空间群
P-1 (#2)
晶系
triclinic
体积
188.20
ų
晶胞参数 a
4.6808
Å
晶胞参数 b
4.7933
Å
晶胞参数 c
9.5145
Å
α 角
84.96
°
β 角
106.88
°
γ 角
112.83
°

组成

元素组成(原子分数)
组成信息
化学式
AlCu(H3Pd)2
Al
2.00 · 10.0%
Cu
2.00 · 10.0%
H
12.00 · 60.0%
Pd
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.1831
eV/atom
形成能
-0.0744
eV/atom
校正后总能量
-76.9472
eV
原始总能量
-76.9472
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0445
eV
费米能级态密度
2.5473
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_3012_spg2

分解产物

CuH4 AlPd2 H2

计算时间

2025-04-29 17:57:18

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: agm007459709).

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 agm007459709
data_agm007459709
_cell_length_a     4.68081
_cell_length_b     4.79332
_cell_length_c     9.51450
_cell_angle_alpha  84.95987
_cell_angle_beta   106.87684
_cell_angle_gamma  112.83234
_cell_volume       188.19819
_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 0.25467 0.20158 0.32572 1.00000
  Al2 Al 0.74534 0.79842 0.67428 1.00000
  Cu1 Cu 0.19858 0.64675 0.15172 1.00000
  Cu2 Cu 0.80142 0.35325 0.84829 1.00000
  H1 H 0.92617 0.75324 0.20345 1.00000
  H2 H 0.64532 0.28176 0.31230 1.00000
  H3 H 0.07383 0.24677 0.79655 1.00000
  H4 H 0.35467 0.71824 0.68769 1.00000
  H5 H 0.39692 0.74933 0.01375 1.00000
  H6 H 0.90254 0.74750 0.50154 1.00000
  H7 H 0.60308 0.25068 0.98625 1.00000
  H8 H 0.09746 0.25249 0.49847 1.00000
  H9 H 0.36608 0.62622 0.33549 1.00000
  H10 H 0.17812 0.29037 0.11266 1.00000
  H11 H 0.63391 0.37377 0.66451 1.00000
  H12 H 0.82188 0.70962 0.88734 1.00000
  Pd1 Pd 0.19559 0.98780 0.90403 1.00000
  Pd2 Pd 0.29517 0.02113 0.59632 1.00000
  Pd3 Pd 0.80442 0.01221 0.09597 1.00000
  Pd4 Pd 0.70484 0.97886 0.40369 1.00000
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