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AcH4Pd3

Alexandria ALEX

Alex-ID: agm007120613 · 空间群: I222 (#23)

基础信息

化学式
AcH4Pd3
Alex-ID
agm007120613
元素数
3
位点数
8
空间群
I222 (#23)
晶系
orthorhombic
体积
97.32
ų
晶胞参数 a
5.1874
Å
晶胞参数 b
5.1874
Å
晶胞参数 c
4.9895
Å
α 角
61.23
°
β 角
61.23
°
γ 角
91.35
°

组成

元素组成(原子分数)
组成信息
化学式
AcH4Pd3
Ac
1.00 · 12.5%
H
4.00 · 50.0%
Pd
3.00 · 37.5%

能量与稳定性

凸包上方能量
0.0538
eV/atom
形成能
-0.4508
eV/atom
校正后总能量
-36.2523
eV
原始总能量
-36.2523
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
2.7480
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4_686_spg12

分解产物

AcH4Pd AcH7Pd5 Ac4Pd13

计算时间

2024-05-09 20:34:33.779462

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: agm007120613).

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 agm007120613
data_agm007120613
_cell_length_a     5.18735
_cell_length_b     5.18735
_cell_length_c     4.98953
_cell_angle_alpha  61.23386
_cell_angle_beta   61.23386
_cell_angle_gamma  91.34831
_cell_volume       97.31606
_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
  Ac1 Ac 0.48582 0.51418 0.50000 1.00000
  H1 H 0.98179 0.37704 0.50479 1.00000
  H2 H 0.99050 0.65207 0.86290 1.00000
  H3 H 0.34793 0.00950 0.13710 1.00000
  H4 H 0.62296 0.01821 0.49521 1.00000
  Pd1 Pd 0.75917 0.24083 0.00000 1.00000
  Pd2 Pd 0.98586 0.01414 0.50000 1.00000
  Pd3 Pd 0.21277 0.78723 0.00000 1.00000
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