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HfTiAs

Alexandria ALEX

Alex-ID: agm017286550 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
HfTiAs
Alex-ID
agm017286550
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
156.87
ų
Cell a
6.9723
Å
Cell b
6.9723
Å
Cell c
3.7260
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfTiAs
Hf
3.00 · 33.3%
Ti
3.00 · 33.3%
As
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0349
eV/atom
Formation energy
-0.8682
eV/atom
Corrected total energy
-75.3077
eV
Raw total energy
-75.3077
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1062
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC_11_spg189

Decomposition

HfTiAs

Computed at

2024-09-25 05:55:56.857707

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: agm017286550).

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 agm017286550
data_agm017286550
_cell_length_a     6.97231
_cell_length_b     6.97231
_cell_length_c     3.72599
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       156.86514
_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 0.40895 0.00000 1.00000
  Hf2 Hf 0.40895 0.00000 0.00000 1.00000
  Hf3 Hf 0.59105 0.59105 0.00000 1.00000
  Ti1 Ti 0.00000 0.75061 0.50000 1.00000
  Ti2 Ti 0.75061 0.00000 0.50000 1.00000
  Ti3 Ti 0.24939 0.24939 0.50000 1.00000
  As1 As 0.66667 0.33333 0.50000 1.00000
  As2 As 0.33333 0.66667 0.50000 1.00000
  As3 As 0.00000 0.00000 0.00000 1.00000
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