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Hf3Zr2Al3

Alexandria ALEX

Alex-ID: agm009454880 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Hf3Zr2Al3
Alex-ID
agm009454880
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
159.17
ų
Cell a
4.1628
Å
Cell b
4.3126
Å
Cell c
8.8662
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3Zr2Al3
Hf
3.00 · 37.5%
Zr
2.00 · 25.0%
Al
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0547
eV/atom
Formation energy
-0.3103
eV/atom
Corrected total energy
-60.6758
eV
Raw total energy
-60.6758
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0793
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_18_spg47

Decomposition

Zr4Al3 Hf3Al HfAl

Computed at

2024-04-21 06:26:03.648304

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: agm009454880).

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 agm009454880
data_agm009454880
_cell_length_a     4.16282
_cell_length_b     4.31264
_cell_length_c     8.86622
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       159.17295
_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 0.50000 0.00000 0.50000 1.00000
  Hf2 Hf 0.00000 0.50000 0.00000 1.00000
  Hf3 Hf 0.00000 0.50000 0.50000 1.00000
  Zr1 Zr 0.00000 0.00000 0.76073 1.00000
  Zr2 Zr 0.00000 0.00000 0.23927 1.00000
  Al1 Al 0.50000 0.50000 0.74833 1.00000
  Al2 Al 0.50000 0.50000 0.25167 1.00000
  Al3 Al 0.50000 0.00000 0.00000 1.00000
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