Navigation

HEAS Data Platform · Materials Science Database

Hf2InCo3

Alexandria ALEX

Alex-ID: agm034183297 · Space group: P-3m1 (#164)

Basic Information

Formula
Hf2InCo3
Alex-ID
agm034183297
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
185.30
ų
Cell a
4.4290
Å
Cell b
4.4290
Å
Cell c
10.9077
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2InCo3
Hf
4.00 · 33.3%
In
2.00 · 16.7%
Co
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0087
eV/atom
Formation energy
-0.3201
eV/atom
Corrected total energy
-91.9370
eV
Raw total energy
-91.9370
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0640
Total magnetisation
3.9690
μB

Additional Information

Prototype ID

AB2C3_391_spg164

Decomposition

Hf4In5Co2 HfCo2 In

Computed at

2025-04-15 04:47:58

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: agm034183297).

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 agm034183297
data_agm034183297
_cell_length_a     4.42899
_cell_length_b     4.42899
_cell_length_c     10.90769
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       185.29888
_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 0.00000 0.50000 1.00000
  Hf2 Hf 0.33333 0.66667 0.17357 1.00000
  Hf3 Hf 0.66667 0.33333 0.82643 1.00000
  Hf4 Hf 0.00000 0.00000 0.00000 1.00000
  In1 In 0.33333 0.66667 0.66545 1.00000
  In2 In 0.66667 0.33333 0.33455 1.00000
  Co1 Co 0.33333 0.66667 0.41888 1.00000
  Co2 Co 0.66667 0.33333 0.07694 1.00000
  Co3 Co 0.00000 0.00000 0.75616 1.00000
  Co4 Co 0.00000 0.00000 0.24384 1.00000
  Co5 Co 0.33333 0.66667 0.92306 1.00000
  Co6 Co 0.66667 0.33333 0.58112 1.00000
Get direct link