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Ho3(InTe3)2

Alexandria ALEX

Alex-ID: agm005604207 · Space group: C2/m (#12)

Basic Information

Formula
Ho3(InTe3)2
Alex-ID
agm005604207
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
385.21
ų
Cell a
7.5717
Å
Cell b
7.5665
Å
Cell c
8.1615
Å
α angle
81.14
°
β angle
72.08
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3(InTe3)2
Ho
3.00 · 27.3%
In
2.00 · 18.2%
Te
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0365
eV/atom
Formation energy
-1.0071
eV/atom
Corrected total energy
-49.2026
eV
Raw total energy
-49.2026
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1536
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_239_spg12

Decomposition

InTe Ho2Te3 In

Computed at

2023-06-12 11:45:35.169070

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005604207).

Reference

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}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005604207
data_agm005604207
_cell_length_a     7.57175
_cell_length_b     7.56650
_cell_length_c     8.16149
_cell_angle_alpha  81.14493
_cell_angle_beta   72.08187
_cell_angle_gamma  59.97704
_cell_volume       385.21048
_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
  Ho2 Ho 0.33278 0.33444 0.00000 1.00000
  Ho3 Ho 0.66722 0.66556 1.00000 1.00000
  In1 In 0.16706 0.66587 0.50000 1.00000
  In2 In 0.83294 0.33413 0.50000 1.00000
  Te1 Te 0.40898 0.66372 0.77199 1.00000
  Te2 Te 0.74463 1.00000 0.77400 1.00000
  Te3 Te 0.07271 0.33628 0.77199 1.00000
  Te4 Te 0.25537 0.00000 0.22600 1.00000
  Te5 Te 0.59102 0.33628 0.22801 1.00000
  Te6 Te 0.92729 0.66372 0.22801 1.00000
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