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ZrScAl

Alexandria ALEX

Alex-ID: agm003597702 · Space group: I4/mmm (#139)

Basic Information

Formula
ZrScAl
Alex-ID
agm003597702
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
142.75
ų
Cell a
4.7875
Å
Cell b
4.7878
Å
Cell c
7.0872
Å
α angle
70.28
°
β angle
70.27
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrScAl
Zr
2.00 · 33.3%
Sc
2.00 · 33.3%
Al
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3892
eV/atom
Formation energy
0.0279
eV/atom
Corrected total energy
-37.0833
eV
Raw total energy
-37.0833
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
4.9714
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_696_spg139

Decomposition

Sc2Al Zr3Al Zr4Al3

Computed at

2022-03-06 03:06:16.380203

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: agm003597702).

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 agm003597702
data_agm003597702
_cell_length_a     4.78753
_cell_length_b     4.78778
_cell_length_c     7.08719
_cell_angle_alpha  70.28088
_cell_angle_beta   70.27361
_cell_angle_gamma  90.01375
_cell_volume       142.75039
_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 0.15409 0.59471 0.60848 1.00000
  Zr2 Zr 0.65436 0.09428 0.60851 1.00000
  Sc1 Sc 0.40422 0.84440 0.10850 1.00000
  Sc2 Sc 0.90423 0.34421 0.10849 1.00000
  Al1 Al 0.28138 0.22165 0.35438 1.00000
  Al2 Al 0.52707 0.46726 0.86262 1.00000
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