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HfTaCo2

Alexandria ALEX

Alex-ID: agm005805068 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
HfTaCo2
Alex-ID
agm005805068
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
122.32
ų
Cell a
4.1101
Å
Cell b
5.2213
Å
Cell c
6.4668
Å
α angle
118.19
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfTaCo2
Hf
2.00 · 25.0%
Ta
2.00 · 25.0%
Co
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0588
eV/atom
Formation energy
-0.2768
eV/atom
Corrected total energy
-74.3213
eV
Raw total energy
-74.3213
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9944
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2_452_spg38

Decomposition

HfCo2 Ta7Co6 HfCo

Computed at

2023-07-11 22:09:44.777350

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: agm005805068).

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 agm005805068
data_agm005805068
_cell_length_a     4.11014
_cell_length_b     5.22130
_cell_length_c     6.46682
_cell_angle_alpha  118.18575
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       122.32339
_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 0.27369 0.09792 1.00000
  Hf2 Hf 0.75000 0.72631 0.90208 1.00000
  Ta1 Ta 0.75000 0.74884 0.38760 1.00000
  Ta2 Ta 0.25000 0.25116 0.61240 1.00000
  Co1 Co 0.25000 0.85132 0.21310 1.00000
  Co2 Co 0.75000 0.14868 0.78690 1.00000
  Co3 Co 0.75000 0.26758 0.38944 1.00000
  Co4 Co 0.25000 0.73242 0.61056 1.00000
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