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Zr3Al

Alexandria ALEX

Alex-ID: agm005491564 · Space group: Cmcm (#63)

Basic Information

Formula
Zr3Al
Alex-ID
agm005491564
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
170.11
ų
Cell a
6.3963
Å
Cell b
6.3963
Å
Cell c
4.1619
Å
α angle
90.00
°
β angle
90.00
°
γ angle
87.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3Al
Zr
6.00 · 75.0%
Al
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0993
eV/atom
Formation energy
-0.1953
eV/atom
Corrected total energy
-60.3426
eV
Raw total energy
-60.3426
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0389
eV
DOS at Fermi level
8.9530
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_531_spg63

Decomposition

Zr3Al

Computed at

2023-03-18 08:25:13.790879

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: agm005491564).

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 agm005491564
data_agm005491564
_cell_length_a     6.39632
_cell_length_b     6.39632
_cell_length_c     4.16195
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  87.45452
_cell_volume       170.10939
_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
  Zr1 Zr 0.12530 0.12530 0.75000 1.00000
  Zr2 Zr 0.87470 0.87470 0.25000 1.00000
  Zr3 Zr 0.14024 0.60865 0.75000 1.00000
  Zr4 Zr 0.85976 0.39135 0.25000 1.00000
  Zr5 Zr 0.60865 0.14024 0.75000 1.00000
  Zr6 Zr 0.39135 0.85976 0.25000 1.00000
  Al1 Al 0.36445 0.36445 0.25000 1.00000
  Al2 Al 0.63555 0.63555 0.75000 1.00000
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