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Tb5HoErIn2

Alexandria ALEX

Alex-ID: agm005177161 · 空间群: I4/mcm (#140)

Alexandria Database API

基础信息

化学式
Tb5HoErIn2
Alex-ID
agm005177161
元素数
4
位点数
18
空间群
I4/mcm (#140)
晶系
tetragonal
体积
564.44
ų
晶胞参数 a
7.6609
Å
晶胞参数 b
7.6609
Å
晶胞参数 c
11.0382
Å
α 角
110.31
°
β 角
110.31
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Tb5HoErIn2
Tb
10.00 · 55.6%
Ho
2.00 · 11.1%
Er
2.00 · 11.1%
In
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.2415
eV/atom
形成能
0.0077
eV/atom
校正后总能量
-75.5467
eV
原始总能量
-75.5467
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
23.0471
总磁矩
-0.0006
μB

其他信息

原型 ID

ABC2D5_205_spg140

分解产物

Tb2Ho5Er2 Tb2Ho HoEr5 Tb2In

计算时间

2023-01-07 22:50:49.231926

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: agm005177161).

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 agm005177161
data_agm005177161
_cell_length_a     7.66088
_cell_length_b     7.66088
_cell_length_c     11.03816
_cell_angle_alpha  110.30502
_cell_angle_beta   110.30502
_cell_angle_gamma  90.00000
_cell_volume       564.44194
_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 0.92372 0.42372 0.25144 1.00000
  Tb2 Tb 0.67228 0.17228 0.74856 1.00000
  Tb3 Tb 0.07628 0.57628 0.74856 1.00000
  Tb4 Tb 0.17228 0.07628 0.74856 1.00000
  Tb5 Tb 0.57628 0.67228 0.74856 1.00000
  Tb6 Tb 0.82772 0.92372 0.25144 1.00000
  Tb7 Tb 0.42372 0.32772 0.25144 1.00000
  Tb8 Tb 0.32772 0.82772 0.25144 1.00000
  Tb9 Tb 0.50000 0.50000 0.00000 1.00000
  Tb10 Tb 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.25000 0.25000 0.50000 1.00000
  Ho2 Ho 0.75000 0.75000 0.50000 1.00000
  Er1 Er 0.25000 0.75000 0.50000 1.00000
  Er2 Er 0.75000 0.25000 0.50000 1.00000
  In1 In 0.12316 0.37684 0.00000 1.00000
  In2 In 0.62316 0.12316 1.00000 1.00000
  In3 In 0.37684 0.87684 0.00000 1.00000
  In4 In 0.87684 0.62316 0.00000 1.00000
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