Pa3AlCu7

Alexandria ALEX

Alex-ID: agm005997825 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式

Pa3AlCu7

Alex-ID

agm005997825

元素数

位点数

空间群

Cmcm (#63)

晶系

orthorhombic

体积

377.42

Å³

晶胞参数 a

3.0323

晶胞参数 b

9.8015

晶胞参数 c

12.8533

α 角

90.00

β 角

90.00

γ 角

98.90

组成

元素组成（原子分数）

组成信息

化学式

Pa3AlCu7

6.00 · 27.3%

2.00 · 9.1%

14.00 · 63.6%

能量与稳定性

凸包上方能量

0.1974

eV/atom

形成能

0.1184

eV/atom

校正后总能量

-120.1173

原始总能量

-120.1173

电子结构

间接带隙

0.0000

直接带隙

0.0024

费米能级态密度

26.6081

总磁矩

0.0482

μB

其他信息

原型 ID

AB3C7_171_spg63

分解产物

PaAlCu5 Pa PaCu5

计算时间

2023-08-11 16:07:14.581597

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: agm005997825).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005997825
data_agm005997825
_cell_length_a     3.03230
_cell_length_b     9.80153
_cell_length_c     12.85331
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  98.89852
_cell_volume       377.41730
_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 0.11647 0.23295 0.45413 1.00000
  Pa2 Pa 0.88353 0.76705 0.54587 1.00000
  Pa3 Pa 0.25306 0.50611 0.75000 1.00000
  Pa4 Pa 0.74694 0.49389 0.25000 1.00000
  Pa5 Pa 0.11647 0.23295 0.04587 1.00000
  Pa6 Pa 0.88353 0.76705 0.95413 1.00000
  Al1 Al 0.97025 0.94050 0.25000 1.00000
  Al2 Al 0.02975 0.05950 0.75000 1.00000
  Cu1 Cu 0.41587 0.83173 0.75000 1.00000
  Cu2 Cu 0.58413 0.16827 0.25000 1.00000
  Cu3 Cu 0.49260 0.98519 0.40623 1.00000
  Cu4 Cu 0.50740 0.01481 0.59377 1.00000
  Cu5 Cu 0.50740 0.01481 0.90623 1.00000
  Cu6 Cu 0.49260 0.98519 0.09377 1.00000
  Cu7 Cu 0.37486 0.74972 0.34275 1.00000
  Cu8 Cu 0.62514 0.25028 0.65725 1.00000
  Cu9 Cu 0.26865 0.53730 0.43461 1.00000
  Cu10 Cu 0.73135 0.46270 0.56539 1.00000
  Cu11 Cu 0.73135 0.46270 0.93461 1.00000
  Cu12 Cu 0.26865 0.53730 0.06539 1.00000
  Cu13 Cu 0.37486 0.74972 0.15725 1.00000
  Cu14 Cu 0.62514 0.25028 0.84275 1.00000

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