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HfSc4Co5

Alexandria ALEX

Alex-ID: agm058317704 · Space group: C2/m (#12)

Basic Information

Formula
HfSc4Co5
Alex-ID
agm058317704
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
153.18
ų
Cell a
6.9880
Å
Cell b
6.9880
Å
Cell c
5.4175
Å
α angle
75.16
°
β angle
75.16
°
γ angle
36.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfSc4Co5
Hf
1.00 · 10.0%
Sc
4.00 · 40.0%
Co
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0022
eV/atom
Formation energy
-0.3762
eV/atom
Corrected total energy
-74.6607
eV
Raw total energy
-74.6607
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0110
eV
DOS at Fermi level
5.1706
Total magnetisation
1.3841
μB

Additional Information

Prototype ID

AB4C5_70_spg2

Decomposition

HfSc5Co6 HfSc2Co3

Computed at

2024-10-26 02:23:54.782084

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: agm058317704).

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 agm058317704
data_agm058317704
_cell_length_a     6.98800
_cell_length_b     6.98800
_cell_length_c     5.41745
_cell_angle_alpha  75.15525
_cell_angle_beta   75.15525
_cell_angle_gamma  36.96813
_cell_volume       153.17529
_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 0.50000 0.50000 0.00000 1.00000
  Sc1 Sc 0.89895 0.89895 0.40517 1.00000
  Sc2 Sc 0.29868 0.29868 0.79995 1.00000
  Sc3 Sc 0.70132 0.70132 0.20005 1.00000
  Sc4 Sc 0.10105 0.10105 0.59483 1.00000
  Co1 Co 0.90278 0.90278 0.90379 1.00000
  Co2 Co 0.30315 0.30315 0.29509 1.00000
  Co3 Co 0.69685 0.69685 0.70491 1.00000
  Co4 Co 0.09722 0.09722 0.09621 1.00000
  Co5 Co 0.50000 0.50000 0.50000 1.00000
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