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HfTi4Co

Alexandria ALEX

Alex-ID: agm005773812 · Space group: C2/m (#12)

Basic Information

Formula
HfTi4Co
Alex-ID
agm005773812
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
99.69
ų
Cell a
4.4990
Å
Cell b
5.2878
Å
Cell c
5.4775
Å
α angle
61.06
°
β angle
65.75
°
γ angle
64.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfTi4Co
Hf
1.00 · 16.7%
Ti
4.00 · 66.7%
Co
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0683
eV/atom
Formation energy
-0.1040
eV/atom
Corrected total energy
-49.2810
eV
Raw total energy
-49.2810
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9416
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC4_1206_spg12

Decomposition

HfTiCo Ti

Computed at

2023-07-31 13:28:46.465554

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: agm005773812).

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 agm005773812
data_agm005773812
_cell_length_a     4.49898
_cell_length_b     5.28782
_cell_length_c     5.47749
_cell_angle_alpha  61.05710
_cell_angle_beta   65.75249
_cell_angle_gamma  64.82339
_cell_volume       99.68950
_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 0.50000 0.50000 1.00000
  Ti1 Ti 0.65115 0.00764 0.69007 1.00000
  Ti2 Ti 0.34885 0.99236 0.30993 1.00000
  Ti3 Ti 0.70791 0.42700 0.15718 1.00000
  Ti4 Ti 0.29209 0.57300 0.84282 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
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