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HfAl2Cr3

Alexandria ALEX

Alex-ID: agm033339947 · Space group: P6/mmm (#191)

Basic Information

Formula
HfAl2Cr3
Alex-ID
agm033339947
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
89.76
ų
Cell a
4.9773
Å
Cell b
4.9773
Å
Cell c
4.1840
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfAl2Cr3
Hf
1.00 · 16.7%
Al
2.00 · 33.3%
Cr
3.00 · 50.0%

Energy & Stability

Energy above hull
0.2420
eV/atom
Formation energy
0.0202
eV/atom
Corrected total energy
-46.1935
eV
Raw total energy
-46.1935
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8435
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3_130_spg191

Decomposition

HfAl2 Cr

Computed at

2024-09-13 13:54:35.456105

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: agm033339947).

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 agm033339947
data_agm033339947
_cell_length_a     4.97726
_cell_length_b     4.97726
_cell_length_c     4.18401
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       89.76409
_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 0.00000 1.00000
  Al1 Al 0.66667 0.33333 0.00000 1.00000
  Al2 Al 0.33333 0.66667 0.00000 1.00000
  Cr1 Cr 0.50000 0.00000 0.50000 1.00000
  Cr2 Cr 0.00000 0.50000 0.50000 1.00000
  Cr3 Cr 0.50000 0.50000 0.50000 1.00000
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