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Hf5Cr

Alexandria ALEX

Alex-ID: agm002145404 · Space group: P-62m (#189)

Basic Information

Formula
Hf5Cr
Alex-ID
agm002145404
Elements
2
Sites
6
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
126.55
ų
Cell a
4.9588
Å
Cell b
5.4284
Å
Cell c
5.4284
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf5Cr
Cr
1.00 · 16.7%
Hf
5.00 · 83.3%

Energy & Stability

Energy above hull
0.2209
eV/atom
Formation energy
0.1907
eV/atom
Corrected total energy
-58.2466
eV
Raw total energy
-58.2466
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
8.0968
Total magnetisation
2.5339
μB

Additional Information

Prototype ID

AB5_0_spg189

Decomposition

HfCr2 Hf

Computed at

2018-05-23 11:13:50

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: agm002145404).

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 agm002145404
data_agm002145404
_cell_length_a     4.95885
_cell_length_b     5.42839
_cell_length_c     5.42841
_cell_angle_alpha  120.00019
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       126.54756
_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
  Cr1 Cr 0.50000 0.00000 0.00000 1.00000
  Hf1 Hf 0.00000 0.32143 0.32143 1.00000
  Hf2 Hf 0.00000 0.00000 0.67858 1.00000
  Hf3 Hf 0.00000 0.67858 0.00000 1.00000
  Hf4 Hf 0.50000 0.66667 0.33333 1.00000
  Hf5 Hf 0.50000 0.33334 0.66667 1.00000
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