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Zr4Sc2Al

Alexandria ALEX

Alex-ID: agm005899643 · Space group: Pmna (#53)

Basic Information

Formula
Zr4Sc2Al
Alex-ID
agm005899643
Elements
3
Sites
14
Space group
Pmna (#53)
Crystal system
orthorhombic
Volume
316.28
ų
Cell a
9.8908
Å
Cell b
5.6221
Å
Cell c
7.9965
Å
α angle
134.66
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr4Sc2Al
Sc
4.00 · 28.6%
Al
2.00 · 14.3%
Zr
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1575
eV/atom
Formation energy
-0.0214
eV/atom
Corrected total energy
-101.5027
eV
Raw total energy
-101.5026
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.5158
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2554_spg53

Decomposition

ZrSc2 Zr3Al

Computed at

2023-08-30 20:03:30

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: agm005899643).

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 agm005899643
data_agm005899643
_cell_length_a     9.89076
_cell_length_b     5.62212
_cell_length_c     7.99649
_cell_angle_alpha  134.66002
_cell_angle_beta   90.00004
_cell_angle_gamma  90.00002
_cell_volume       316.28357
_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
  Sc1 Sc 0.03566 0.75026 0.25008 1.00000
  Sc2 Sc 0.96434 0.24974 0.74992 1.00000
  Sc3 Sc 0.53565 0.74974 0.74992 1.00000
  Sc4 Sc 0.46435 0.25026 0.25008 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.50000 0.50000 0.00000 1.00000
  Zr1 Zr 0.74991 0.85480 0.10513 1.00000
  Zr2 Zr 0.84036 0.57332 0.57333 1.00000
  Zr3 Zr 0.65959 0.07331 0.57333 1.00000
  Zr4 Zr 0.75003 0.35479 0.10513 1.00000
  Zr5 Zr 0.24997 0.64521 0.89487 1.00000
  Zr6 Zr 0.34041 0.92669 0.42667 1.00000
  Zr7 Zr 0.15964 0.42668 0.42667 1.00000
  Zr8 Zr 0.25009 0.14520 0.89487 1.00000
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