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Ac12NdCo7

Alexandria ALEX

Alex-ID: agm005808947 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式
Ac12NdCo7
Alex-ID
agm005808947
元素数
3
位点数
20
空间群
R-3 (#148)
晶系
trigonal
体积
654.23
ų
晶胞参数 a
9.2593
Å
晶胞参数 b
9.2593
Å
晶胞参数 c
9.2593
Å
α 角
107.38
°
β 角
107.38
°
γ 角
107.38
°

组成

元素组成（原子分数）
组成信息
化学式
Ac12NdCo7
Ac
12.00 · 60.0%
Nd
1.00 · 5.0%
Co
7.00 · 35.0%

能量与稳定性

凸包上方能量
0.0379
eV/atom
形成能
-0.0077
eV/atom
校正后总能量
-104.0941
eV
原始总能量
-104.0940
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0156
eV
费米能级态密度
16.6044
总磁矩
0.0000
μB

其他信息

原型 ID

AB7C12_72_spg148

分解产物

Ac3Co NdCo AcCo

计算时间

2023-07-15 17:21:10.053960

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: agm005808947).

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 agm005808947
data_agm005808947
_cell_length_a     9.25934
_cell_length_b     9.25934
_cell_length_c     9.25934
_cell_angle_alpha  107.37591
_cell_angle_beta   107.37591
_cell_angle_gamma  107.37590
_cell_volume       654.22988
_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 0.92524 0.31361 0.78036 1.00000
  Ac2 Ac 0.68639 0.21964 0.07476 1.00000
  Ac3 Ac 0.44859 0.15633 0.37401 1.00000
  Ac4 Ac 0.84367 0.62599 0.55141 1.00000
  Ac5 Ac 0.21964 0.07476 0.68639 1.00000
  Ac6 Ac 0.62599 0.55141 0.84367 1.00000
  Ac7 Ac 0.37401 0.44859 0.15633 1.00000
  Ac8 Ac 0.78036 0.92524 0.31361 1.00000
  Ac9 Ac 0.15633 0.37401 0.44859 1.00000
  Ac10 Ac 0.55141 0.84367 0.62599 1.00000
  Ac11 Ac 0.31361 0.78036 0.92524 1.00000
  Ac12 Ac 0.07476 0.68639 0.21964 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.97603 0.64782 0.87874 1.00000
  Co2 Co 0.35218 0.12126 0.02397 1.00000
  Co3 Co 0.12126 0.02397 0.35218 1.00000
  Co4 Co 0.50000 0.50000 0.50000 1.00000
  Co5 Co 0.87874 0.97603 0.64782 1.00000
  Co6 Co 0.64782 0.87874 0.97603 1.00000
  Co7 Co 0.02397 0.35218 0.12126 1.00000
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