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Ac3ErIn3

Alexandria ALEX

Alex-ID: agm003545877 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Ac3ErIn3
Alex-ID
agm003545877
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
501.52
ų
晶胞参数 a
7.2129
Å
晶胞参数 b
7.2129
Å
晶胞参数 c
10.0417
Å
α 角
92.57
°
β 角
92.57
°
γ 角
105.71
°

组成

元素组成（原子分数）
组成信息
化学式
Ac3ErIn3
Ac
6.00 · 42.9%
Er
2.00 · 14.3%
In
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.1420
eV/atom
形成能
-0.2471
eV/atom
校正后总能量
-53.8541
eV
原始总能量
-53.8541
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0013
eV
费米能级态密度
13.9053
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C3_296_spg12

分解产物

Ac2Er3In4 Ac4ErIn3 AcIn

计算时间

2022-03-24 19:14:36.841230

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: agm003545877).

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 agm003545877
data_agm003545877
_cell_length_a     7.21288
_cell_length_b     7.21288
_cell_length_c     10.04174
_cell_angle_alpha  92.57385
_cell_angle_beta   92.57385
_cell_angle_gamma  105.70785
_cell_volume       501.52498
_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 0.60633 0.60633 0.31799 1.00000
  Ac2 Ac 0.17872 0.82128 0.50000 1.00000
  Ac3 Ac 0.82128 0.17872 0.50000 1.00000
  Ac4 Ac 0.24635 0.75365 0.00000 1.00000
  Ac5 Ac 0.75365 0.24635 0.00000 1.00000
  Ac6 Ac 0.39367 0.39367 0.68201 1.00000
  Er1 Er 0.73433 0.73433 0.95896 1.00000
  Er2 Er 0.26567 0.26567 0.04104 1.00000
  In1 In 0.98676 0.98676 0.22213 1.00000
  In2 In 0.92288 0.54409 0.73595 1.00000
  In3 In 0.54409 0.92288 0.73595 1.00000
  In4 In 0.07712 0.45591 0.26405 1.00000
  In5 In 0.45591 0.07712 0.26405 1.00000
  In6 In 0.01324 0.01324 0.77787 1.00000
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