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Ho3TmIn4

Alexandria ALEX

Alex-ID: agm017275140 · 空间群: I4/mmm (#139)

基础信息

化学式
Ho3TmIn4
Alex-ID
agm017275140
元素数
3
位点数
8
空间群
I4/mmm (#139)
晶系
tetragonal
体积
208.76
ų
晶胞参数 a
8.4092
Å
晶胞参数 b
8.4092
Å
晶胞参数 c
8.4092
Å
α 角
143.54
°
β 角
143.54
°
γ 角
52.52
°

组成

元素组成(原子分数)
组成信息
化学式
Ho3TmIn4
Ho
3.00 · 37.5%
Tm
1.00 · 12.5%
In
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0054
eV/atom
形成能
-0.4269
eV/atom
校正后总能量
-32.7011
eV
原始总能量
-32.7011
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0091
eV
费米能级态密度
4.8005
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4_1590_spg1

分解产物

Ho2TmIn3 HoIn

计算时间

2024-11-15 01:10:23.760614

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: agm017275140).

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 agm017275140
data_agm017275140
_cell_length_a     8.40922
_cell_length_b     8.40922
_cell_length_c     8.40922
_cell_angle_alpha  143.53988
_cell_angle_beta   143.53988
_cell_angle_gamma  52.51589
_cell_volume       208.76311
_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
  Ho1 Ho 0.50000 0.50000 0.00000 1.00000
  Ho2 Ho 0.24922 0.24922 0.00000 1.00000
  Ho3 Ho 0.75078 0.75078 0.00000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  In1 In 0.87571 0.37571 0.50000 1.00000
  In2 In 0.12429 0.62429 0.50000 1.00000
  In3 In 0.62429 0.12429 0.50000 1.00000
  In4 In 0.37571 0.87571 0.50000 1.00000
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