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Hf2ScCo9

Alexandria ALEX

Alex-ID: agm045796473 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
Hf2ScCo9
Alex-ID
agm045796473
Elements
3
Sites
24
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
315.35
ų
Cell a
4.8070
Å
Cell b
4.8070
Å
Cell c
15.7579
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2ScCo9
Hf
4.00 · 16.7%
Sc
2.00 · 8.3%
Co
18.00 · 75.0%

Energy & Stability

Energy above hull
0.0136
eV/atom
Formation energy
-0.2597
eV/atom
Corrected total energy
-186.9380
eV
Raw total energy
-186.9380
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
34.4295
Total magnetisation
16.4793
μB

Additional Information

Prototype ID

AB2C9_13_spg194

Decomposition

Hf6Co23 HfCo2 ScCo2

Computed at

2025-03-02 02:48:02

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: agm045796473).

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 agm045796473
data_agm045796473
_cell_length_a     4.80705
_cell_length_b     4.80705
_cell_length_c     15.75792
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       315.34560
_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 0.33333 0.66667 0.54178 1.00000
  Hf2 Hf 0.66667 0.33333 0.04178 1.00000
  Hf3 Hf 0.66667 0.33333 0.45822 1.00000
  Hf4 Hf 0.33333 0.66667 0.95822 1.00000
  Sc1 Sc 0.33333 0.66667 0.75000 1.00000
  Sc2 Sc 0.66667 0.33333 0.25000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.00000 0.00000 0.50000 1.00000
  Co3 Co 0.00000 0.00000 0.25000 1.00000
  Co4 Co 0.00000 0.00000 0.75000 1.00000
  Co5 Co 0.33333 0.66667 0.25000 1.00000
  Co6 Co 0.66667 0.33333 0.75000 1.00000
  Co7 Co 0.16832 0.33664 0.12460 1.00000
  Co8 Co 0.66336 0.83168 0.12460 1.00000
  Co9 Co 0.16832 0.83168 0.12460 1.00000
  Co10 Co 0.83168 0.66336 0.62460 1.00000
  Co11 Co 0.33664 0.16832 0.62460 1.00000
  Co12 Co 0.83168 0.16832 0.62460 1.00000
  Co13 Co 0.33664 0.16832 0.87540 1.00000
  Co14 Co 0.83168 0.66336 0.87540 1.00000
  Co15 Co 0.83168 0.16832 0.87540 1.00000
  Co16 Co 0.66336 0.83168 0.37540 1.00000
  Co17 Co 0.16832 0.33664 0.37540 1.00000
  Co18 Co 0.16832 0.83168 0.37540 1.00000
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