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HfSc3(CoSi)4

Alexandria ALEX

Alex-ID: agm020909657 · Space group: Pm (#6)

Basic Information

Formula
HfSc3(CoSi)4
Alex-ID
agm020909657
Elements
4
Sites
12
Space group
Pm (#6)
Crystal system
monoclinic
Volume
175.04
ų
Cell a
3.9554
Å
Cell b
6.4088
Å
Cell c
6.9052
Å
α angle
90.08
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfSc3(CoSi)4
Hf
1.00 · 8.3%
Sc
3.00 · 25.0%
Co
4.00 · 33.3%
Si
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0025
eV/atom
Formation energy
-0.8398
eV/atom
Corrected total energy
-89.2128
eV
Raw total energy
-89.2128
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7301
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C4D4_28_spg6

Decomposition

ScCoSi HfCoSi

Computed at

2024-11-09 00:10:51.969228

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: agm020909657).

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 agm020909657
data_agm020909657
_cell_length_a     3.95535
_cell_length_b     6.40883
_cell_length_c     6.90516
_cell_angle_alpha  90.08056
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       175.04006
_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 0.50490 0.19477 1.00000
  Sc1 Sc 0.50000 0.00391 0.30533 1.00000
  Sc2 Sc 0.00000 0.49644 0.80406 1.00000
  Sc3 Sc 0.00000 0.99624 0.69641 1.00000
  Co1 Co 0.50000 0.34742 0.56282 1.00000
  Co2 Co 0.50000 0.84502 0.93675 1.00000
  Co3 Co 0.00000 0.64986 0.43235 1.00000
  Co4 Co 0.00000 0.15623 0.06716 1.00000
  Si1 Si 0.50000 0.20955 0.89305 1.00000
  Si2 Si 0.50000 0.70799 0.60704 1.00000
  Si3 Si 0.00000 0.79257 0.10707 1.00000
  Si4 Si 0.00000 0.28988 0.39320 1.00000
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