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Ac2Tb7Pr4

Alexandria ALEX

Alex-ID: agm005642005 · 空间群: P-31m (#162)

Alexandria Database API

基础信息

化学式
Ac2Tb7Pr4
Alex-ID
agm005642005
元素数
3
位点数
13
空间群
P-31m (#162)
晶系
trigonal
体积
464.61
ų
晶胞参数 a
6.2731
Å
晶胞参数 b
6.2731
Å
晶胞参数 c
13.6329
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ac2Tb7Pr4
Ac
2.00 · 15.4%
Tb
7.00 · 53.8%
Pr
4.00 · 30.8%

能量与稳定性

凸包上方能量
0.1854
eV/atom
形成能
0.1824
eV/atom
校正后总能量
-57.4079
eV
原始总能量
-57.4079
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
19.6858
总磁矩
0.0000
μB

其他信息

原型 ID

A2B4C7_84_spg162

分解产物

Tb5Pr3 Tb5Pr Ac

计算时间

2023-06-16 13:59:22.549326

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: agm005642005).

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 agm005642005
data_agm005642005
_cell_length_a     6.27313
_cell_length_b     6.27313
_cell_length_c     13.63291
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       464.60900
_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 0.66667 0.33333 0.00000 1.00000
  Ac2 Ac 0.33333 0.66667 0.00000 1.00000
  Tb1 Tb 0.00000 0.35573 0.78314 1.00000
  Tb2 Tb 1.00000 0.64427 0.21686 1.00000
  Tb3 Tb 0.00000 0.00000 0.00000 1.00000
  Tb4 Tb 0.35573 1.00000 0.78314 1.00000
  Tb5 Tb 0.64427 0.00000 0.21686 1.00000
  Tb6 Tb 0.35573 0.35573 0.21686 1.00000
  Tb7 Tb 0.64427 0.64427 0.78314 1.00000
  Pr1 Pr 0.00000 0.00000 0.60768 1.00000
  Pr2 Pr 0.00000 0.00000 0.39232 1.00000
  Pr3 Pr 0.66667 0.33333 0.50000 1.00000
  Pr4 Pr 0.33333 0.66667 0.50000 1.00000
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