Navigation

HEAS Data Platform · Materials Science Database

Zr5(ScAl2)2

Alexandria ALEX

Alex-ID: agm005643015 · Space group: P2/m (#10)

Basic Information

Formula
Zr5(ScAl2)2
Alex-ID
agm005643015
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
225.02
ų
Cell a
2.9689
Å
Cell b
7.8503
Å
Cell c
9.7174
Å
α angle
83.48
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr5(ScAl2)2
Zr
5.00 · 45.5%
Sc
2.00 · 18.2%
Al
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1534
eV/atom
Formation energy
-0.2407
eV/atom
Corrected total energy
-73.0331
eV
Raw total energy
-73.0331
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0390
eV
DOS at Fermi level
9.3244
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_140_spg10

Decomposition

Sc2Al Zr3Al Zr4Al3

Computed at

2023-06-21 09:46:48.651719

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: agm005643015).

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 agm005643015
data_agm005643015
_cell_length_a     2.96889
_cell_length_b     7.85029
_cell_length_c     9.71738
_cell_angle_alpha  83.48128
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       225.01555
_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 0.00000 0.46029 0.32419 1.00000
  Zr2 Zr 0.00000 0.83333 0.15093 1.00000
  Zr3 Zr 0.00000 0.50000 0.00000 1.00000
  Zr4 Zr 0.00000 0.16667 0.84907 1.00000
  Zr5 Zr 0.00000 0.53971 0.67581 1.00000
  Sc1 Sc 0.00000 0.91633 0.63758 1.00000
  Sc2 Sc 0.00000 0.08367 0.36242 1.00000
  Al1 Al 0.50000 0.25516 0.57065 1.00000
  Al2 Al 0.50000 0.81095 0.88663 1.00000
  Al3 Al 0.50000 0.74484 0.42935 1.00000
  Al4 Al 0.50000 0.18905 0.11337 1.00000
Get direct link