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Ho3Sb2Te

Alexandria ALEX

Alex-ID: agm040790583 · Space group: Fddd (#70)

Basic Information

Formula
Ho3Sb2Te
Alex-ID
agm040790583
Elements
3
Sites
24
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
703.59
ų
Cell a
14.4953
Å
Cell b
13.8233
Å
Cell c
7.5433
Å
α angle
79.54
°
β angle
69.68
°
γ angle
30.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3Sb2Te
Ho
12.00 · 50.0%
Sb
8.00 · 33.3%
Te
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.2115
eV/atom
Corrected total energy
-129.5646
eV
Raw total energy
-129.5646
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
4.9480
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2914_spg15

Decomposition

Ho3Sb2Te

Computed at

2024-11-29 19:16:48.314108

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: agm040790583).

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 agm040790583
data_agm040790583
_cell_length_a     14.49527
_cell_length_b     13.82334
_cell_length_c     7.54329
_cell_angle_alpha  79.53676
_cell_angle_beta   69.68321
_cell_angle_gamma  30.78004
_cell_volume       703.59367
_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 0.16899 0.66749 0.32389 1.00000
  Ho2 Ho 0.66749 0.16899 0.83963 1.00000
  Ho3 Ho 0.08101 0.58251 0.92611 1.00000
  Ho4 Ho 0.58251 0.08101 0.41037 1.00000
  Ho5 Ho 0.00811 0.49189 0.49189 1.00000
  Ho6 Ho 0.49189 0.00811 0.00811 1.00000
  Ho7 Ho 0.41037 0.92611 0.58251 1.00000
  Ho8 Ho 0.92611 0.41037 0.08101 1.00000
  Ho9 Ho 0.83963 0.32389 0.66749 1.00000
  Ho10 Ho 0.32389 0.83963 0.16899 1.00000
  Ho11 Ho 0.24189 0.75811 0.75811 1.00000
  Ho12 Ho 0.75811 0.24189 0.24189 1.00000
  Sb1 Sb 0.50116 0.50116 0.99884 1.00000
  Sb2 Sb 0.91564 0.91564 0.08436 1.00000
  Sb3 Sb 0.33436 0.33436 0.16564 1.00000
  Sb4 Sb 0.74884 0.74884 0.25116 1.00000
  Sb5 Sb 0.25116 0.25116 0.74884 1.00000
  Sb6 Sb 0.16564 0.16564 0.33436 1.00000
  Sb7 Sb 0.08436 0.08436 0.91564 1.00000
  Sb8 Sb 0.99884 0.99884 0.50116 1.00000
  Te1 Te 0.41674 0.41674 0.58326 1.00000
  Te2 Te 0.83326 0.83326 0.66674 1.00000
  Te3 Te 0.66674 0.66674 0.83326 1.00000
  Te4 Te 0.58326 0.58326 0.41674 1.00000
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