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Ho2TeAs

Alexandria ALEX

Alex-ID: agm036720541 · Space group: Fd-3m (#227)

Basic Information

Formula
Ho2TeAs
Alex-ID
agm036720541
Elements
3
Sites
16
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
425.92
ų
Cell a
8.4453
Å
Cell b
8.4453
Å
Cell c
8.4453
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2TeAs
Ho
8.00 · 50.0%
Te
4.00 · 25.0%
As
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0248
eV/atom
Formation energy
-1.4711
eV/atom
Corrected total energy
-91.3299
eV
Raw total energy
-91.3299
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6637
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_112_spg227

Decomposition

Ho2TeAs

Computed at

2024-12-10 12:32:01

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: agm036720541).

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 agm036720541
data_agm036720541
_cell_length_a     8.44528
_cell_length_b     8.44528
_cell_length_c     8.44528
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       425.91988
_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 0.36418 0.36418 0.36418 1.00000
  Ho2 Ho 0.90747 0.36418 0.36418 1.00000
  Ho3 Ho 0.34253 0.88582 0.88582 1.00000
  Ho4 Ho 0.88582 0.88582 0.88582 1.00000
  Ho5 Ho 0.36418 0.36418 0.90747 1.00000
  Ho6 Ho 0.36418 0.90747 0.36418 1.00000
  Ho7 Ho 0.88582 0.34253 0.88582 1.00000
  Ho8 Ho 0.88582 0.88582 0.34253 1.00000
  Te1 Te 0.62500 0.12500 0.62500 1.00000
  Te2 Te 0.62500 0.62500 0.12500 1.00000
  Te3 Te 0.62500 0.62500 0.62500 1.00000
  Te4 Te 0.12500 0.62500 0.62500 1.00000
  As1 As 0.12500 0.12500 0.12500 1.00000
  As2 As 0.62500 0.12500 0.12500 1.00000
  As3 As 0.12500 0.62500 0.12500 1.00000
  As4 As 0.12500 0.12500 0.62500 1.00000
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