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TbHf3Fe8

Alexandria ALEX

Alex-ID: agm005993580 · 空间群: R3m (#160)

基础信息

化学式
TbHf3Fe8
Alex-ID
agm005993580
元素数
3
位点数
12
空间群
R3m (#160)
晶系
trigonal
体积
175.62
ų
晶胞参数 a
4.9832
Å
晶胞参数 b
4.9832
Å
晶胞参数 c
8.6584
Å
α 角
73.28
°
β 角
73.28
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
TbHf3Fe8
Tb
1.00 · 8.3%
Hf
3.00 · 25.0%
Fe
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0211
eV/atom
形成能
-0.2576
eV/atom
校正后总能量
-105.2856
eV
原始总能量
-105.2856
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0111
eV
费米能级态密度
6.4867
总磁矩
12.8932
μB

其他信息

原型 ID

AB3C8_29_spg160

分解产物

TbHf2Fe9 HfFe2 Tb

计算时间

2023-09-08 01:12:26.094176

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: agm005993580).

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 agm005993580
data_agm005993580
_cell_length_a     4.98318
_cell_length_b     4.98318
_cell_length_c     8.65838
_cell_angle_alpha  73.27573
_cell_angle_beta   73.27573
_cell_angle_gamma  59.99999
_cell_volume       175.62030
_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
  Tb1 Tb 0.87496 0.87496 0.37513 1.00000
  Hf1 Hf 0.37497 0.37497 0.87509 1.00000
  Hf2 Hf 0.00117 0.00117 0.99648 1.00000
  Hf3 Hf 0.49837 0.49837 0.50489 1.00000
  Fe1 Fe 0.94072 0.43883 0.18162 1.00000
  Fe2 Fe 0.43342 0.93696 0.69267 1.00000
  Fe3 Fe 0.43883 0.43883 0.18162 1.00000
  Fe4 Fe 0.93696 0.93696 0.69267 1.00000
  Fe5 Fe 0.18731 0.18731 0.43808 1.00000
  Fe6 Fe 0.68751 0.68751 0.93748 1.00000
  Fe7 Fe 0.43883 0.94072 0.18162 1.00000
  Fe8 Fe 0.93696 0.43342 0.69267 1.00000
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