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HfTi(GaCu)2

Alexandria ALEX

Alex-ID: agm047292129 · Space group: P-3m1 (#164)

Basic Information

Formula
HfTi(GaCu)2
Alex-ID
agm047292129
Elements
4
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
93.02
ų
Cell a
4.2225
Å
Cell b
4.2225
Å
Cell c
6.0240
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfTi(GaCu)2
Hf
1.00 · 16.7%
Ti
1.00 · 16.7%
Ga
2.00 · 33.3%
Cu
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0185
eV/atom
Formation energy
-0.3360
eV/atom
Corrected total energy
-34.2428
eV
Raw total energy
-34.2428
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1603
eV
DOS at Fermi level
4.6078
Total magnetisation
0.0041
μB

Additional Information

Prototype ID

ABC2D2_32_spg164

Decomposition

TiGaCu HfGaCu

Computed at

2024-09-25 05:58:54.322954

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: agm047292129).

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 agm047292129
data_agm047292129
_cell_length_a     4.22253
_cell_length_b     4.22253
_cell_length_c     6.02400
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       93.01646
_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 0.00000 1.00000
  Ti1 Ti 0.00000 0.00000 0.50000 1.00000
  Ga1 Ga 0.33333 0.66667 0.26539 1.00000
  Ga2 Ga 0.66667 0.33333 0.73461 1.00000
  Cu1 Cu 0.33333 0.66667 0.73259 1.00000
  Cu2 Cu 0.66667 0.33333 0.26741 1.00000
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