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HfSb4Mo

Alexandria ALEX

Alex-ID: agm005290903 · Space group: Cm (#8)

Basic Information

Formula
HfSb4Mo
Alex-ID
agm005290903
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
139.89
ų
Cell a
5.5057
Å
Cell b
5.5057
Å
Cell c
8.4487
Å
α angle
62.16
°
β angle
62.16
°
γ angle
38.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfSb4Mo
Hf
1.00 · 16.7%
Sb
4.00 · 66.7%
Mo
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0006
eV/atom
Formation energy
-0.2181
eV/atom
Corrected total energy
-38.5824
eV
Raw total energy
-38.5824
eV

Electronic Structure

Indirect band gap
0.1814
eV
Direct band gap
0.3096
eV
DOS at Fermi level
0.8366
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_2247_spg8

Decomposition

Sb7Mo3 HfSb2 Mo

Computed at

2023-04-20 21:30:40.697640

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: agm005290903).

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 agm005290903
data_agm005290903
_cell_length_a     5.50566
_cell_length_b     5.50566
_cell_length_c     8.44869
_cell_angle_alpha  62.16328
_cell_angle_beta   62.16328
_cell_angle_gamma  38.95870
_cell_volume       139.88536
_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 0.84922 0.84922 0.18963 1.00000
  Sb1 Sb 0.14115 0.14115 0.47657 1.00000
  Sb2 Sb 0.84338 0.84338 0.54677 1.00000
  Sb3 Sb 0.60397 0.60397 0.09710 1.00000
  Sb4 Sb 0.40979 0.40979 0.88101 1.00000
  Mo1 Mo 0.15248 0.15248 0.80893 1.00000
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