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HfCoRe

Alexandria ALEX

Alex-ID: agm005697974 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
HfCoRe
Alex-ID
agm005697974
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
92.90
ų
Cell a
5.1005
Å
Cell b
5.1005
Å
Cell c
5.1005
Å
α angle
88.90
°
β angle
120.70
°
γ angle
120.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfCoRe
Hf
2.00 · 33.3%
Co
2.00 · 33.3%
Re
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0547
eV/atom
Formation energy
-0.3364
eV/atom
Corrected total energy
-61.0692
eV
Raw total energy
-61.0692
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
6.9353
Total magnetisation
0.0100
μB

Additional Information

Prototype ID

ABC_1865_spg46

Decomposition

Hf2Co3Re HfRe2

Computed at

2023-06-19 08:30:20.173267

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: agm005697974).

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 agm005697974
data_agm005697974
_cell_length_a     5.10046
_cell_length_b     5.10046
_cell_length_c     5.10046
_cell_angle_alpha  88.90108
_cell_angle_beta   120.69541
_cell_angle_gamma  120.57758
_cell_volume       92.90245
_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 0.12648 0.87648 1.00000
  Hf2 Hf 0.75000 0.87352 0.12352 1.00000
  Co1 Co 0.00000 0.50000 0.50000 1.00000
  Co2 Co 0.50000 0.00000 0.50000 1.00000
  Re1 Re 0.50000 0.50000 0.50000 1.00000
  Re2 Re 0.00000 0.50000 0.00000 1.00000
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