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Hf2Sb3Te

Alexandria ALEX

Alex-ID: agm005286207 · Space group: Cm (#8)

Basic Information

Formula
Hf2Sb3Te
Alex-ID
agm005286207
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
150.17
ų
Cell a
5.6333
Å
Cell b
5.6333
Å
Cell c
8.7268
Å
α angle
62.82
°
β angle
62.82
°
γ angle
38.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2Sb3Te
Hf
2.00 · 33.3%
Sb
3.00 · 50.0%
Te
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0185
eV/atom
Formation energy
-0.5115
eV/atom
Corrected total energy
-38.4848
eV
Raw total energy
-38.4848
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5997
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_207_spg8

Decomposition

HfSbTe HfSb2

Computed at

2023-04-20 21:58:05.986852

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: agm005286207).

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 agm005286207
data_agm005286207
_cell_length_a     5.63326
_cell_length_b     5.63326
_cell_length_c     8.72682
_cell_angle_alpha  62.81822
_cell_angle_beta   62.81822
_cell_angle_gamma  38.27893
_cell_volume       150.16819
_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
  Hf1 Hf 0.84594 0.84594 0.18849 1.00000
  Hf2 Hf 0.15359 0.15359 0.81314 1.00000
  Sb1 Sb 0.14707 0.14707 0.47132 1.00000
  Sb2 Sb 0.85399 0.85399 0.53056 1.00000
  Sb3 Sb 0.40660 0.40660 0.88454 1.00000
  Te1 Te 0.59280 0.59280 0.11196 1.00000
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