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Ac12La5Tb2

Alexandria ALEX

Alex-ID: agm005676307 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Ac12La5Tb2
Alex-ID
agm005676307
元素数
3
位点数
19
空间群
C2/m (#12)
晶系
monoclinic
体积
796.62
ų
晶胞参数 a
6.7321
Å
晶胞参数 b
11.5142
Å
晶胞参数 c
11.5142
Å
α 角
66.47
°
β 角
78.97
°
γ 角
78.97
°

组成

元素组成（原子分数）
组成信息
化学式
Ac12La5Tb2
Ac
12.00 · 63.2%
La
5.00 · 26.3%
Tb
2.00 · 10.5%

能量与稳定性

凸包上方能量
0.1046
eV/atom
形成能
0.1034
eV/atom
校正后总能量
-81.2390
eV
原始总能量
-81.2390
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
30.1458
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5C12_43_spg12

分解产物

LaTb La5Tb Ac

计算时间

2023-06-25 22:51:48.159107

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: agm005676307).

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 agm005676307
data_agm005676307
_cell_length_a     6.73206
_cell_length_b     11.51425
_cell_length_c     11.51425
_cell_angle_alpha  66.47059
_cell_angle_beta   78.97061
_cell_angle_gamma  78.97061
_cell_volume       796.62122
_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 0.00686 0.89018 0.89018 1.00000
  Ac2 Ac 0.20362 0.54509 0.06378 1.00000
  Ac3 Ac 0.20362 0.06378 0.54509 1.00000
  Ac4 Ac 0.62916 0.64704 0.15021 1.00000
  Ac5 Ac 0.62916 0.15021 0.64704 1.00000
  Ac6 Ac 0.27255 0.44193 0.44193 1.00000
  Ac7 Ac 0.72745 0.55807 0.55807 1.00000
  Ac8 Ac 0.37084 0.35296 0.84979 1.00000
  Ac9 Ac 0.37084 0.84979 0.35296 1.00000
  Ac10 Ac 0.79638 0.45491 0.93622 1.00000
  Ac11 Ac 0.79638 0.93622 0.45491 1.00000
  Ac12 Ac 0.99314 0.10982 0.10982 1.00000
  La1 La 0.43976 0.21119 0.21119 1.00000
  La2 La 0.85760 0.31481 0.31481 1.00000
  La3 La 0.50000 0.00000 0.00000 1.00000
  La4 La 0.14240 0.68519 0.68519 1.00000
  La5 La 0.56024 0.78881 0.78881 1.00000
  Tb1 Tb 1.00000 0.23814 0.76186 1.00000
  Tb2 Tb 0.00000 0.76186 0.23814 1.00000
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