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Hf4GaC3

Alexandria ALEX

Alex-ID: agm017179074 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Hf4GaC3
Alex-ID
agm017179074
Elements
3
Sites
16
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
232.97
ų
Cell a
3.3027
Å
Cell b
3.3027
Å
Cell c
24.6622
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf4GaC3
Hf
8.00 · 50.0%
Ga
2.00 · 12.5%
C
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0002
eV/atom
Formation energy
-0.8782
eV/atom
Corrected total energy
-155.0810
eV
Raw total energy
-155.0810
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
4.3695
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_75_spg194

Decomposition

Hf3GaC2 HfC

Computed at

2025-02-01 21:44:23

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: agm017179074).

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 agm017179074
data_agm017179074
_cell_length_a     3.30269
_cell_length_b     3.30269
_cell_length_c     24.66223
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       232.96896
_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 0.00000 0.00000 0.34211 1.00000
  Hf2 Hf 0.00000 0.00000 0.84211 1.00000
  Hf3 Hf 0.00000 0.00000 0.65789 1.00000
  Hf4 Hf 0.00000 0.00000 0.15789 1.00000
  Hf5 Hf 0.33333 0.66667 0.44752 1.00000
  Hf6 Hf 0.66667 0.33333 0.94752 1.00000
  Hf7 Hf 0.66667 0.33333 0.55248 1.00000
  Hf8 Hf 0.33333 0.66667 0.05248 1.00000
  Ga1 Ga 0.66667 0.33333 0.75000 1.00000
  Ga2 Ga 0.33333 0.66667 0.25000 1.00000
  C1 C 0.66667 0.33333 0.38898 1.00000
  C2 C 0.33333 0.66667 0.88898 1.00000
  C3 C 0.33333 0.66667 0.61102 1.00000
  C4 C 0.00000 0.00000 0.00000 1.00000
  C5 C 0.66667 0.33333 0.11102 1.00000
  C6 C 0.00000 0.00000 0.50000 1.00000
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