导航

HEAS Data Platform · 材料科学计算数据库

Ho(In4Te3)2

Alexandria ALEX

Alex-ID: agm072932633 · 空间群: P-1 (#2)

基础信息

化学式
Ho(In4Te3)2
Alex-ID
agm072932633
元素数
3
位点数
15
空间群
P-1 (#2)
晶系
triclinic
体积
534.33
ų
晶胞参数 a
7.5142
Å
晶胞参数 b
7.5442
Å
晶胞参数 c
11.4985
Å
α 角
90.00
°
β 角
107.61
°
γ 角
119.10
°

组成

元素组成(原子分数)
组成信息
化学式
Ho(In4Te3)2
Ho
1.00 · 6.7%
In
8.00 · 53.3%
Te
6.00 · 40.0%

能量与稳定性

凸包上方能量
0.1158
eV/atom
形成能
-0.3110
eV/atom
校正后总能量
-50.2506
eV
原始总能量
-50.2506
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
3.1666
总磁矩
0.0000
μB

其他信息

原型 ID

AB6C8_262_spg148

分解产物

InTe Ho2Te3 In

计算时间

2024-10-06 16:28:21.854082

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: agm072932633).

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 agm072932633
data_agm072932633
_cell_length_a     7.51420
_cell_length_b     7.54416
_cell_length_c     11.49846
_cell_angle_alpha  89.99994
_cell_angle_beta   107.60851
_cell_angle_gamma  119.09866
_cell_volume       534.33448
_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 0.00000 0.00000 0.00000 1.00000
  In1 In 0.36164 0.21082 0.50756 1.00000
  In2 In 0.63836 0.78918 0.49244 1.00000
  In3 In 0.22939 0.79219 0.31935 1.00000
  In4 In 0.48817 0.42237 0.29101 1.00000
  In5 In 0.89658 0.11762 0.32938 1.00000
  In6 In 0.77061 0.20781 0.68065 1.00000
  In7 In 0.51183 0.57763 0.70899 1.00000
  In8 In 0.10342 0.88238 0.67062 1.00000
  Te1 Te 0.44801 0.06981 0.15849 1.00000
  Te2 Te 0.07211 0.38110 0.14760 1.00000
  Te3 Te 0.79725 0.73427 0.17837 1.00000
  Te4 Te 0.55198 0.93019 0.84151 1.00000
  Te5 Te 0.92789 0.61890 0.85240 1.00000
  Te6 Te 0.20275 0.26573 0.82163 1.00000
获取直接链接