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Ac3GaPd3

Alexandria ALEX

Alex-ID: agm047807773 · 空间群: Imm2 (#44)

基础信息

化学式
Ac3GaPd3
Alex-ID
agm047807773
元素数
3
位点数
7
空间群
Imm2 (#44)
晶系
orthorhombic
体积
191.35
ų
晶胞参数 a
10.4497
Å
晶胞参数 b
10.4497
Å
晶胞参数 c
4.4925
Å
α 角
77.61
°
β 角
102.39
°
γ 角
156.43
°

组成

元素组成(原子分数)
组成信息
化学式
Ac3GaPd3
Ac
3.00 · 42.9%
Ga
1.00 · 14.3%
Pd
3.00 · 42.9%

能量与稳定性

凸包上方能量
0.0195
eV/atom
形成能
-0.7860
eV/atom
校正后总能量
-36.4349
eV
原始总能量
-36.4349
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0566
eV
费米能级态密度
4.6801
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C3_585_spg8

分解产物

AcGaPd AcPd

计算时间

2025-05-02 09:32:53

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: agm047807773).

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 agm047807773
data_agm047807773
_cell_length_a     10.44969
_cell_length_b     10.44969
_cell_length_c     4.49249
_cell_angle_alpha  77.61072
_cell_angle_beta   102.38928
_cell_angle_gamma  156.43485
_cell_volume       191.35426
_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 0.18422 0.81578 0.68587 1.00000
  Ac2 Ac 0.82173 0.17827 0.32387 1.00000
  Ac3 Ac 0.99508 0.00492 0.99646 1.00000
  Ga1 Ga 0.56423 0.43577 0.56533 1.00000
  Pd1 Pd 0.34665 0.65335 0.84891 1.00000
  Pd2 Pd 0.63936 0.36064 0.14057 1.00000
  Pd3 Pd 0.43715 0.56285 0.43899 1.00000
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