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Hf5ScSb5

Alexandria ALEX

Alex-ID: agm003673889 · Space group: C2/m (#12)

Basic Information

Formula
Hf5ScSb5
Alex-ID
agm003673889
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
275.72
ų
Cell a
5.6393
Å
Cell b
6.8912
Å
Cell c
8.1202
Å
α angle
105.25
°
β angle
90.00
°
γ angle
114.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf5ScSb5
Hf
5.00 · 45.5%
Sc
1.00 · 9.1%
Sb
5.00 · 45.5%

Energy & Stability

Energy above hull
0.2549
eV/atom
Formation energy
-0.3357
eV/atom
Corrected total energy
-80.4033
eV
Raw total energy
-80.4033
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
7.1498
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB5C5_36_spg12

Decomposition

Hf7Sb4 ScSb HfSb

Computed at

2022-04-09 16:50:05.930603

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: agm003673889).

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 agm003673889
data_agm003673889
_cell_length_a     5.63926
_cell_length_b     6.89118
_cell_length_c     8.12017
_cell_angle_alpha  105.24638
_cell_angle_beta   90.00000
_cell_angle_gamma  114.15239
_cell_volume       275.71854
_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 0.66992 0.33983 0.35371 1.00000
  Hf2 Hf 0.59064 0.18128 0.68792 1.00000
  Hf3 Hf 0.00000 0.00000 0.50000 1.00000
  Hf4 Hf 0.40936 0.81872 0.31208 1.00000
  Hf5 Hf 0.33008 0.66017 0.64629 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.83040 0.66079 0.16561 1.00000
  Sb2 Sb 0.82560 0.65121 0.68779 1.00000
  Sb3 Sb 0.50000 0.00000 0.00000 1.00000
  Sb4 Sb 0.17440 0.34879 0.31221 1.00000
  Sb5 Sb 0.16960 0.33921 0.83439 1.00000
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