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Pa3Al7Co4

Alexandria ALEX

Alex-ID: agm005705657 · 空间群: C2/m (#12)

基础信息

化学式
Pa3Al7Co4
Alex-ID
agm005705657
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
232.10
ų
晶胞参数 a
4.1014
Å
晶胞参数 b
7.5999
Å
晶胞参数 c
8.4102
Å
α 角
68.74
°
β 角
75.89
°
γ 角
74.35
°

组成

元素组成(原子分数)
组成信息
化学式
Pa3Al7Co4
Pa
3.00 · 21.4%
Al
7.00 · 50.0%
Co
4.00 · 28.6%

能量与稳定性

凸包上方能量
0.0423
eV/atom
形成能
-0.4542
eV/atom
校正后总能量
-89.5687
eV
原始总能量
-89.5687
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0257
eV
费米能级态密度
9.3656
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C7_31_spg12

分解产物

PaAl4Co PaAlCo AlCo

计算时间

2023-06-29 15:56:34.249024

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: agm005705657).

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 agm005705657
data_agm005705657
_cell_length_a     4.10143
_cell_length_b     7.59986
_cell_length_c     8.41021
_cell_angle_alpha  68.73506
_cell_angle_beta   75.88694
_cell_angle_gamma  74.34551
_cell_volume       232.10462
_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
  Pa1 Pa 0.30554 0.18571 0.20320 1.00000
  Pa2 Pa 0.69446 0.81429 0.79680 1.00000
  Pa3 Pa 0.00000 0.50000 0.50000 1.00000
  Al1 Al 0.32038 0.83856 0.52067 1.00000
  Al2 Al 0.48883 0.23113 0.79121 1.00000
  Al3 Al 0.84300 0.38903 0.92496 1.00000
  Al4 Al 0.67962 0.16144 0.47933 1.00000
  Al5 Al 0.15700 0.61097 0.07504 1.00000
  Al6 Al 0.00000 0.00000 0.00000 1.00000
  Al7 Al 0.51117 0.76887 0.20879 1.00000
  Co1 Co 0.67109 0.43696 0.22087 1.00000
  Co2 Co 0.32891 0.56304 0.77913 1.00000
  Co3 Co 0.89383 0.86406 0.34828 1.00000
  Co4 Co 0.10617 0.13594 0.65172 1.00000
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