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HfAlCr

Alexandria ALEX

Alex-ID: agm005237918 · Space group: Amm2 (#38)

Basic Information

Formula
HfAlCr
Alex-ID
agm005237918
Elements
3
Sites
12
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
193.52
ų
Cell a
5.1283
Å
Cell b
5.1283
Å
Cell c
8.4800
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfAlCr
Hf
4.00 · 33.3%
Al
4.00 · 33.3%
Cr
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0275
eV/atom
Formation energy
-0.2560
eV/atom
Corrected total energy
-96.3611
eV
Raw total energy
-96.3611
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
10.6431
Total magnetisation
0.0072
μB

Additional Information

Prototype ID

ABC_47_spg38

Decomposition

Hf6Al7 Cr HfCr2

Computed at

2023-04-21 11:47:45.735884

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: agm005237918).

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 agm005237918
data_agm005237918
_cell_length_a     5.12828
_cell_length_b     5.12828
_cell_length_c     8.48002
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.80420
_cell_volume       193.51954
_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 0.33468 0.66532 0.19141 1.00000
  Hf2 Hf 0.67040 0.32960 0.32176 1.00000
  Hf3 Hf 0.67040 0.32960 0.67824 1.00000
  Hf4 Hf 0.33468 0.66532 0.80859 1.00000
  Al1 Al 0.99373 0.00627 0.26078 1.00000
  Al2 Al 0.99373 0.00627 0.73922 1.00000
  Al3 Al 0.83368 0.65747 0.00000 1.00000
  Al4 Al 0.34253 0.16632 0.00000 1.00000
  Cr1 Cr 0.83297 0.16703 0.00000 1.00000
  Cr2 Cr 0.18205 0.36466 0.50000 1.00000
  Cr3 Cr 0.63534 0.81795 0.50000 1.00000
  Cr4 Cr 0.17495 0.82505 0.50000 1.00000
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