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HfTi3Co2

Alexandria ALEX

Alex-ID: agm034676308 · Space group: Pmc2_1 (#26)

Basic Information

Formula
HfTi3Co2
Alex-ID
agm034676308
Elements
3
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
188.25
ų
Cell a
3.1301
Å
Cell b
7.3880
Å
Cell c
8.1406
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfTi3Co2
Hf
2.00 · 16.7%
Ti
6.00 · 50.0%
Co
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0613
eV/atom
Formation energy
-0.2522
eV/atom
Corrected total energy
-98.7980
eV
Raw total energy
-98.7980
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
13.6606
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C3_208_spg26

Decomposition

Ti2Co HfTiCo

Computed at

2025-04-15 10:32:11

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: agm034676308).

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 agm034676308
data_agm034676308
_cell_length_a     3.13008
_cell_length_b     7.38801
_cell_length_c     8.14059
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       188.25147
_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 0.50000 0.52345 0.42115 1.00000
  Hf2 Hf 0.50000 0.02345 0.57885 1.00000
  Ti1 Ti 0.00000 0.47806 0.07018 1.00000
  Ti2 Ti 0.00000 0.97806 0.92982 1.00000
  Ti3 Ti 0.50000 0.65175 0.80345 1.00000
  Ti4 Ti 0.50000 0.15175 0.19655 1.00000
  Ti5 Ti 0.00000 0.35331 0.70986 1.00000
  Ti6 Ti 0.00000 0.85331 0.29014 1.00000
  Co1 Co 0.50000 0.75154 0.09773 1.00000
  Co2 Co 0.50000 0.25154 0.90227 1.00000
  Co3 Co 0.00000 0.24041 0.40048 1.00000
  Co4 Co 0.00000 0.74041 0.59952 1.00000
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