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HoEr3In3Te8

Alexandria ALEX

Alex-ID: agm004699693 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
HoEr3In3Te8
Alex-ID
agm004699693
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
519.39
ų
Cell a
8.7201
Å
Cell b
8.7198
Å
Cell c
9.3571
Å
α angle
117.77
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoEr3In3Te8
Ho
1.00 · 6.7%
Er
3.00 · 20.0%
In
3.00 · 20.0%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0261
eV/atom
Formation energy
-0.9889
eV/atom
Corrected total energy
-66.5426
eV
Raw total energy
-66.5426
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3833
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

Er2Te3 Ho2Te3 In InTe

Computed at

2023-02-08 14:16:03.600595

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: agm004699693).

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 agm004699693
data_agm004699693
_cell_length_a     8.72013
_cell_length_b     8.71981
_cell_length_c     9.35708
_cell_angle_alpha  117.77042
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00121
_cell_volume       519.38504
_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 0.50000 1.00000
  Er1 Er 0.50000 0.00000 0.50000 1.00000
  Er2 Er 0.50000 0.50000 0.50000 1.00000
  Er3 Er 0.00000 0.50000 0.50000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.00000 0.50000 0.00000 1.00000
  In3 In 0.50000 0.50000 0.00000 1.00000
  Te1 Te 0.25831 0.51661 0.27602 1.00000
  Te2 Te 0.74169 0.48339 0.72398 1.00000
  Te3 Te 0.75766 0.51531 0.27653 1.00000
  Te4 Te 0.24234 0.48469 0.72347 1.00000
  Te5 Te 0.75759 0.01889 0.27717 1.00000
  Te6 Te 0.24241 0.98111 0.72283 1.00000
  Te7 Te 0.26130 0.01889 0.27717 1.00000
  Te8 Te 0.73870 0.98111 0.72283 1.00000
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