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Hf2TiCo3

Alexandria ALEX

Alex-ID: agm005772343 · Space group: Imma (#74)

Basic Information

Formula
Hf2TiCo3
Alex-ID
agm005772343
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
178.29
ų
Cell a
4.3570
Å
Cell b
7.5981
Å
Cell c
7.5981
Å
α angle
119.97
°
β angle
106.71
°
γ angle
106.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2TiCo3
Hf
4.00 · 33.3%
Ti
2.00 · 16.7%
Co
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0676
eV/atom
Formation energy
-0.3621
eV/atom
Corrected total energy
-102.6917
eV
Raw total energy
-102.6917
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
13.5478
Total magnetisation
3.2755
μB

Additional Information

Prototype ID

AB2C3_936_spg15

Decomposition

Hf2TiCo3

Computed at

2023-08-25 07:20:56.900952

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: agm005772343).

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 agm005772343
data_agm005772343
_cell_length_a     4.35695
_cell_length_b     7.59806
_cell_length_c     7.59806
_cell_angle_alpha  119.97416
_cell_angle_beta   106.71107
_cell_angle_gamma  106.71108
_cell_volume       178.28551
_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 0.25000 0.08385 0.91615 1.00000
  Hf2 Hf 0.25000 0.74628 0.25372 1.00000
  Hf3 Hf 0.75000 0.91615 0.08385 1.00000
  Hf4 Hf 0.75000 0.25372 0.74628 1.00000
  Ti1 Ti 0.25000 0.42006 0.57994 1.00000
  Ti2 Ti 0.75000 0.57994 0.42006 1.00000
  Co1 Co 0.48628 0.81437 0.65819 1.00000
  Co2 Co 0.98628 0.65819 0.81437 1.00000
  Co3 Co 0.50000 0.50000 0.00000 1.00000
  Co4 Co 0.51372 0.18563 0.34181 1.00000
  Co5 Co 0.00000 0.00000 0.50000 1.00000
  Co6 Co 0.01372 0.34181 0.18563 1.00000
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