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Ac8TbPr3

Alexandria ALEX

Alex-ID: agm006010016 · 空间群: I-42m (#121)

基础信息

化学式
Ac8TbPr3
Alex-ID
agm006010016
元素数
3
位点数
12
空间群
I-42m (#121)
晶系
tetragonal
体积
564.19
ų
晶胞参数 a
9.2360
Å
晶胞参数 b
9.2360
Å
晶胞参数 c
9.2360
Å
α 角
91.51
°
β 角
119.14
°
γ 角
119.13
°

组成

元素组成(原子分数)
组成信息
化学式
Ac8TbPr3
Ac
8.00 · 66.7%
Tb
1.00 · 8.3%
Pr
3.00 · 25.0%

能量与稳定性

凸包上方能量
0.5761
eV/atom
形成能
0.5756
eV/atom
校正后总能量
-44.9440
eV
原始总能量
-44.9440
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0159
eV
费米能级态密度
20.3393
总磁矩
-0.0059
μB

其他信息

原型 ID

AB3C8_331_spg121

分解产物

Tb5Pr3 Ac Pr

计算时间

2023-09-08 16:58:28.227676

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: agm006010016).

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 agm006010016
data_agm006010016
_cell_length_a     9.23603
_cell_length_b     9.23602
_cell_length_c     9.23603
_cell_angle_alpha  91.50661
_cell_angle_beta   119.13581
_cell_angle_gamma  119.13219
_cell_volume       564.19044
_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 0.49459 0.23817 0.23815 1.00000
  Ac2 Ac 0.50541 0.74357 0.74358 1.00000
  Ac3 Ac 0.99998 0.76183 0.25642 1.00000
  Ac4 Ac 0.00002 0.25643 0.76185 1.00000
  Ac5 Ac 0.26177 0.37478 0.37478 1.00000
  Ac6 Ac 0.73823 0.11302 0.11302 1.00000
  Ac7 Ac 0.00000 0.62522 0.88698 1.00000
  Ac8 Ac 1.00000 0.88698 0.62522 1.00000
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.50000 0.75000 0.25000 1.00000
  Pr2 Pr 0.50000 0.25000 0.75000 1.00000
  Pr3 Pr 0.00000 0.50000 0.50000 1.00000
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