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Hf3ZrAl12

Alexandria ALEX

Alex-ID: agm044988050 · Space group: P4mm (#99)

Basic Information

Formula
Hf3ZrAl12
Alex-ID
agm044988050
Elements
3
Sites
16
Space group
P4mm (#99)
Crystal system
tetragonal
Volume
276.20
ų
Cell a
3.9947
Å
Cell b
3.9947
Å
Cell c
17.3077
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3ZrAl12
Hf
3.00 · 18.8%
Zr
1.00 · 6.3%
Al
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0117
eV/atom
Formation energy
-0.4068
eV/atom
Corrected total energy
-89.8630
eV
Raw total energy
-89.8630
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
7.9795
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C12_282_spg8

Decomposition

ZrAl3 HfAl3

Computed at

2024-12-02 19:15:30

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: agm044988050).

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 agm044988050
data_agm044988050
_cell_length_a     3.99474
_cell_length_b     3.99474
_cell_length_c     17.30770
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       276.19530
_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 0.88088 1.00000
  Hf2 Hf 0.00000 0.00000 0.11846 1.00000
  Hf3 Hf 0.50000 0.50000 0.61976 1.00000
  Zr1 Zr 0.50000 0.50000 0.38116 1.00000
  Al1 Al 0.50000 0.00000 0.99975 1.00000
  Al2 Al 0.00000 0.50000 0.50096 1.00000
  Al3 Al 0.00000 0.50000 0.99975 1.00000
  Al4 Al 0.50000 0.00000 0.50096 1.00000
  Al5 Al 0.50000 0.50000 0.12455 1.00000
  Al6 Al 0.00000 0.00000 0.62471 1.00000
  Al7 Al 0.00000 0.00000 0.37526 1.00000
  Al8 Al 0.50000 0.50000 0.87545 1.00000
  Al9 Al 0.00000 0.50000 0.24895 1.00000
  Al10 Al 0.50000 0.00000 0.75021 1.00000
  Al11 Al 0.50000 0.00000 0.24895 1.00000
  Al12 Al 0.00000 0.50000 0.75021 1.00000
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