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Hf3Ti2Co3

Alexandria ALEX

Alex-ID: agm010048149 · Space group: Cmcm (#63)

Basic Information

Formula
Hf3Ti2Co3
Alex-ID
agm010048149
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
261.38
ų
Cell a
5.7757
Å
Cell b
5.7757
Å
Cell c
14.0665
Å
α angle
90.00
°
β angle
90.00
°
γ angle
146.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3Ti2Co3
Hf
6.00 · 37.5%
Ti
4.00 · 25.0%
Co
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0551
eV/atom
Formation energy
-0.3080
eV/atom
Corrected total energy
-138.9706
eV
Raw total energy
-138.9706
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
16.4920
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_10_spg63

Decomposition

HfTiCo HfCo

Computed at

2024-04-06 15:04:21

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: agm010048149).

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 agm010048149
data_agm010048149
_cell_length_a     5.77572
_cell_length_b     5.77572
_cell_length_c     14.06652
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  146.15034
_cell_volume       261.37676
_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 0.04547 0.95453 0.86905 1.00000
  Hf2 Hf 0.95453 0.04547 0.36905 1.00000
  Hf3 Hf 0.04547 0.95453 0.63095 1.00000
  Hf4 Hf 0.95453 0.04547 0.13095 1.00000
  Hf5 Hf 0.34059 0.65941 0.75000 1.00000
  Hf6 Hf 0.65941 0.34059 0.25000 1.00000
  Ti1 Ti 0.22962 0.77038 0.41757 1.00000
  Ti2 Ti 0.77038 0.22962 0.91757 1.00000
  Ti3 Ti 0.22962 0.77038 0.08243 1.00000
  Ti4 Ti 0.77038 0.22962 0.58243 1.00000
  Co1 Co 0.40249 0.59751 0.96504 1.00000
  Co2 Co 0.59751 0.40249 0.46504 1.00000
  Co3 Co 0.40249 0.59751 0.53496 1.00000
  Co4 Co 0.59751 0.40249 0.03496 1.00000
  Co5 Co 0.64983 0.35017 0.75000 1.00000
  Co6 Co 0.35017 0.64983 0.25000 1.00000
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