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Ho2ErTe3

Alexandria ALEX

Alex-ID: agm005652087 · Space group: R-3c (#167)

Basic Information

Formula
Ho2ErTe3
Alex-ID
agm005652087
Elements
3
Sites
12
Space group
R-3c (#167)
Crystal system
trigonal
Volume
346.68
ų
Cell a
7.1995
Å
Cell b
7.1995
Å
Cell c
8.7707
Å
α angle
65.77
°
β angle
65.77
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2ErTe3
Ho
4.00 · 33.3%
Er
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0095
eV/atom
Formation energy
-1.2590
eV/atom
Corrected total energy
-61.3975
eV
Raw total energy
-61.3975
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
9.2229
Total magnetisation
0.0012
μB

Additional Information

Prototype ID

AB2C3_670_spg167

Decomposition

ErTe HoTe

Computed at

2023-08-25 06:15:27.969216

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: agm005652087).

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 agm005652087
data_agm005652087
_cell_length_a     7.19949
_cell_length_b     7.19949
_cell_length_c     8.77067
_cell_angle_alpha  65.76817
_cell_angle_beta   65.76818
_cell_angle_gamma  60.00001
_cell_volume       346.68009
_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 0.16678 0.16678 0.49965 1.00000
  Ho2 Ho 0.33322 0.33322 0.00035 1.00000
  Ho3 Ho 0.83322 0.83322 0.50035 1.00000
  Ho4 Ho 0.66678 0.66678 0.99965 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Er2 Er 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.91589 0.58411 0.25000 1.00000
  Te2 Te 0.25000 0.91589 0.25000 1.00000
  Te3 Te 0.75000 0.08411 0.75000 1.00000
  Te4 Te 0.41589 0.75000 0.75000 1.00000
  Te5 Te 0.08411 0.41589 0.75000 1.00000
  Te6 Te 0.58411 0.25000 0.25000 1.00000
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