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Ac7In2Cu3

Alexandria ALEX

Alex-ID: agm101522201 · 空间群: P1 (#1)

基础信息

化学式
Ac7In2Cu3
Alex-ID
agm101522201
元素数
3
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
408.66
ų
晶胞参数 a
7.0135
Å
晶胞参数 b
6.7749
Å
晶胞参数 c
10.2847
Å
α 角
76.67
°
β 角
73.49
°
γ 角
61.37
°

组成

元素组成(原子分数)
组成信息
化学式
Ac7In2Cu3
Ac
7.00 · 58.3%
In
2.00 · 16.7%
Cu
3.00 · 25.0%

能量与稳定性

凸包上方能量
0.1017
eV/atom
形成能
-0.1055
eV/atom
校正后总能量
-48.0446
eV
原始总能量
-48.0446
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0414
eV
费米能级态密度
13.4145
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C7_943_spg1

分解产物

Ac5In3 Ac AcCu2

计算时间

2025-05-16 02:46:46

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: agm101522201).

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 agm101522201
data_agm101522201
_cell_length_a     7.01353
_cell_length_b     6.77492
_cell_length_c     10.28468
_cell_angle_alpha  76.67049
_cell_angle_beta   73.48599
_cell_angle_gamma  61.37251
_cell_volume       408.65993
_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 0.83299 0.57371 0.43338 1.00000
  Ac2 Ac 0.54033 0.25183 0.30471 1.00000
  Ac3 Ac 0.78676 0.70870 0.05129 1.00000
  Ac4 Ac 0.21860 0.91474 0.30494 1.00000
  Ac5 Ac 0.80651 0.27325 0.81700 1.00000
  Ac6 Ac 0.50980 0.94752 0.72634 1.00000
  Ac7 Ac 0.20459 0.61096 0.67617 1.00000
  In1 In 0.31072 0.66733 0.01795 1.00000
  In2 In 0.29633 0.23753 0.00586 1.00000
  Cu1 Cu 0.97177 0.08639 0.07512 1.00000
  Cu2 Cu 0.83488 0.10249 0.54006 1.00000
  Cu3 Cu 0.18673 0.12555 0.54718 1.00000
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