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AcTb2Mg9

Alexandria ALEX

Alex-ID: agm005944827 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
AcTb2Mg9
Alex-ID
agm005944827
元素数
3
位点数
12
空间群
R-3m (#166)
晶系
trigonal
体积
320.92
ų
晶胞参数 a
6.1273
Å
晶胞参数 b
6.1273
Å
晶胞参数 c
10.4851
Å
α 角
73.01
°
β 角
73.01
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
AcTb2Mg9
Ac
1.00 · 8.3%
Tb
2.00 · 16.7%
Mg
9.00 · 75.0%

能量与稳定性

凸包上方能量
0.0197
eV/atom
形成能
-0.0728
eV/atom
校正后总能量
-28.5987
eV
原始总能量
-28.5987
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
11.7050
总磁矩
0.0016
μB

其他信息

原型 ID

AB2C9_0_spg166

分解产物

TbMg3 Ac2Mg17 AcMg2

计算时间

2023-07-24 11:07:23.587802

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: agm005944827).

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 agm005944827
data_agm005944827
_cell_length_a     6.12729
_cell_length_b     6.12729
_cell_length_c     10.48507
_cell_angle_alpha  73.01083
_cell_angle_beta   73.01083
_cell_angle_gamma  60.00000
_cell_volume       320.91936
_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 0.00000 0.00000 1.00000
  Tb1 Tb 0.85396 0.85396 0.43810 1.00000
  Tb2 Tb 0.14604 0.14604 0.56190 1.00000
  Mg1 Mg 0.66576 0.66576 0.00273 1.00000
  Mg2 Mg 0.33424 0.33424 0.99727 1.00000
  Mg3 Mg 0.50000 0.50000 0.50000 1.00000
  Mg4 Mg 0.41190 0.41190 0.25594 1.00000
  Mg5 Mg 0.92027 0.41190 0.25594 1.00000
  Mg6 Mg 0.41190 0.92027 0.25594 1.00000
  Mg7 Mg 0.58810 0.58810 0.74406 1.00000
  Mg8 Mg 0.58810 0.07973 0.74406 1.00000
  Mg9 Mg 0.07973 0.58810 0.74406 1.00000
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