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TbTi4Co5

Alexandria ALEX

Alex-ID: agm006111327 · 空间群: P4/mmm (#123)

基础信息

化学式
TbTi4Co5
Alex-ID
agm006111327
元素数
3
位点数
10
空间群
P4/mmm (#123)
晶系
tetragonal
体积
141.59
ų
晶胞参数 a
3.0111
Å
晶胞参数 b
3.0111
Å
晶胞参数 c
15.6173
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
TbTi4Co5
Tb
1.00 · 10.0%
Ti
4.00 · 40.0%
Co
5.00 · 50.0%

能量与稳定性

凸包上方能量
0.0188
eV/atom
形成能
-0.3272
eV/atom
校正后总能量
-75.1025
eV
原始总能量
-75.1025
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
8.9722
总磁矩
0.3005
μB

其他信息

原型 ID

AB4C5_22_spg123

分解产物

TiCo TbCo

计算时间

2023-10-18 06:52:03

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: agm006111327).

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 agm006111327
data_agm006111327
_cell_length_a     3.01106
_cell_length_b     3.01106
_cell_length_c     15.61733
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       141.59416
_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 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 1.00000 0.00000 0.21520 1.00000
  Ti2 Ti 0.00000 0.00000 0.40584 1.00000
  Ti3 Ti 1.00000 0.00000 0.59416 1.00000
  Ti4 Ti 0.00000 0.00000 0.78480 1.00000
  Co1 Co 0.50000 0.50000 0.13644 1.00000
  Co2 Co 0.50000 0.50000 0.31682 1.00000
  Co3 Co 0.50000 0.50000 0.50000 1.00000
  Co4 Co 0.50000 0.50000 0.68318 1.00000
  Co5 Co 0.50000 0.50000 0.86356 1.00000
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