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Hf3Ta(GaC)2

Alexandria ALEX

Alex-ID: agm019767449 · Space group: P3m1 (#156)

Alexandria Database API

Basic Information

Formula
Hf3Ta(GaC)2
Alex-ID
agm019767449
Elements
4
Sites
8
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
126.86
ų
Cell a
3.2416
Å
Cell b
3.2416
Å
Cell c
13.9403
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3Ta(GaC)2
Hf
3.00 · 37.5%
Ta
1.00 · 12.5%
Ga
2.00 · 25.0%
C
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0037
eV/atom
Formation energy
-0.7131
eV/atom
Corrected total energy
-71.9245
eV
Raw total energy
-71.9245
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2148
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D3_27_spg156

Decomposition

Hf2Ga3 HfTa3(GaC)2 Ta3GaC Hf3GaC2

Computed at

2024-12-08 04:47:30

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: agm019767449).

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 agm019767449
data_agm019767449
_cell_length_a     3.24156
_cell_length_b     3.24156
_cell_length_c     13.94034
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       126.85635
_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 0.58588 1.00000
  Hf2 Hf 0.33333 0.66667 0.91174 1.00000
  Hf3 Hf 0.66667 0.33333 0.09317 1.00000
  Ta1 Ta 0.66667 0.33333 0.40939 1.00000
  Ga1 Ga 0.66667 0.33333 0.74871 1.00000
  Ga2 Ga 0.33333 0.66667 0.25456 1.00000
  C1 C 0.00000 0.00000 0.49452 1.00000
  C2 C 0.00000 0.00000 0.00203 1.00000
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