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HfCrFe

Alexandria ALEX

Alex-ID: agm005698221 · Space group: Imma (#74)

Basic Information

Formula
HfCrFe
Alex-ID
agm005698221
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
84.91
ų
Cell a
4.9330
Å
Cell b
4.9330
Å
Cell c
4.9330
Å
α angle
90.38
°
β angle
122.38
°
γ angle
117.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfCrFe
Hf
2.00 · 33.3%
Cr
2.00 · 33.3%
Fe
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0374
eV/atom
Formation energy
-0.1981
eV/atom
Corrected total energy
-57.2676
eV
Raw total energy
-57.2676
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0117
eV
DOS at Fermi level
5.9367
Total magnetisation
-0.0020
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

HfCr2 HfFe2

Computed at

2023-06-17 06:16:58.949090

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: agm005698221).

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 agm005698221
data_agm005698221
_cell_length_a     4.93300
_cell_length_b     4.93300
_cell_length_c     4.93300
_cell_angle_alpha  90.38284
_cell_angle_beta   122.38334
_cell_angle_gamma  117.24118
_cell_volume       84.90850
_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 0.12769 0.87769 1.00000
  Hf2 Hf 0.75000 0.87231 0.12231 1.00000
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  Cr2 Cr 0.00000 0.50000 0.00000 1.00000
  Fe1 Fe 0.00000 0.50000 0.50000 1.00000
  Fe2 Fe 0.50000 0.00000 0.50000 1.00000
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