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Ac3In6Cu5

Alexandria ALEX

Alex-ID: agm005707169 · 空间群: Pmmn (#59)

Alexandria Database API

基础信息

化学式
Ac3In6Cu5
Alex-ID
agm005707169
元素数
3
位点数
28
空间群
Pmmn (#59)
晶系
orthorhombic
体积
677.27
ų
晶胞参数 a
4.4703
Å
晶胞参数 b
11.3398
Å
晶胞参数 c
13.3606
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ac3In6Cu5
Ac
6.00 · 21.4%
In
12.00 · 42.9%
Cu
10.00 · 35.7%

能量与稳定性

凸包上方能量
0.0902
eV/atom
形成能
-0.1980
eV/atom
校正后总能量
-105.0288
eV
原始总能量
-105.0288
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0159
eV
费米能级态密度
18.2308
总磁矩
0.0000
μB

其他信息

原型 ID

A3B5C6_15_spg59

分解产物

AcIn2 Cu

计算时间

2023-06-30 12:34:17.329139

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: agm005707169).

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 agm005707169
data_agm005707169
_cell_length_a     4.47025
_cell_length_b     11.33975
_cell_length_c     13.36063
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       677.27059
_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 0.00000 0.23980 0.65086 1.00000
  Ac2 Ac 0.50000 0.76020 0.15086 1.00000
  Ac3 Ac 0.50000 0.76020 0.84914 1.00000
  Ac4 Ac 0.00000 0.26053 0.00000 1.00000
  Ac5 Ac 0.50000 0.73947 0.50000 1.00000
  Ac6 Ac 0.00000 0.23980 0.34914 1.00000
  In1 In 0.00000 0.01065 0.83043 1.00000
  In2 In 0.50000 0.98935 0.66957 1.00000
  In3 In 0.50000 0.40185 0.80135 1.00000
  In4 In 0.50000 0.51311 0.00000 1.00000
  In5 In 0.00000 0.48689 0.50000 1.00000
  In6 In 0.00000 0.59815 0.69865 1.00000
  In7 In 0.00000 0.59815 0.30135 1.00000
  In8 In 0.50000 0.02181 0.00000 1.00000
  In9 In 0.00000 0.01065 0.16957 1.00000
  In10 In 0.50000 0.40185 0.19865 1.00000
  In11 In 0.00000 0.97819 0.50000 1.00000
  In12 In 0.50000 0.98935 0.33043 1.00000
  Cu1 Cu 0.00000 0.52770 0.89225 1.00000
  Cu2 Cu 0.00000 0.84354 0.67227 1.00000
  Cu3 Cu 0.00000 0.87986 0.00000 1.00000
  Cu4 Cu 0.50000 0.47230 0.60775 1.00000
  Cu5 Cu 0.50000 0.12014 0.50000 1.00000
  Cu6 Cu 0.00000 0.52770 0.10775 1.00000
  Cu7 Cu 0.50000 0.47230 0.39225 1.00000
  Cu8 Cu 0.00000 0.84354 0.32773 1.00000
  Cu9 Cu 0.50000 0.15646 0.82773 1.00000
  Cu10 Cu 0.50000 0.15646 0.17227 1.00000
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