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Sc3UAl12

Alexandria ALEX

Alex-ID: agm046974330 · Space group: P4/mmm (#123)

Basic Information

Formula
Sc3UAl12
Alex-ID
agm046974330
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
285.20
ų
Cell a
4.1420
Å
Cell b
4.1420
Å
Cell c
16.6238
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3UAl12
Sc
3.00 · 18.8%
U
1.00 · 6.3%
Al
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0052
eV/atom
Formation energy
-0.3701
eV/atom
Corrected total energy
-81.1509
eV
Raw total energy
-81.1509
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7643
Total magnetisation
2.0976
μB

Additional Information

Prototype ID

AB3C12_5_spg123

Decomposition

UAl2 ScAl3 Al

Computed at

2024-10-26 08:22:43.363789

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: agm046974330).

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 agm046974330
data_agm046974330
_cell_length_a     4.14201
_cell_length_b     4.14201
_cell_length_c     16.62381
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       285.20253
_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 0.00000 0.00000 0.25358 1.00000
  Sc2 Sc 0.00000 0.00000 0.50000 1.00000
  Sc3 Sc 0.00000 0.00000 0.74642 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  Al2 Al 0.50000 0.50000 0.25316 1.00000
  Al3 Al 0.50000 0.50000 0.50000 1.00000
  Al4 Al 0.50000 0.50000 0.74684 1.00000
  Al5 Al 0.50000 0.00000 0.12985 1.00000
  Al6 Al 0.50000 0.00000 0.37660 1.00000
  Al7 Al 0.50000 0.00000 0.62340 1.00000
  Al8 Al 0.50000 0.00000 0.87015 1.00000
  Al9 Al 0.00000 0.50000 0.12985 1.00000
  Al10 Al 0.00000 0.50000 0.37660 1.00000
  Al11 Al 0.00000 0.50000 0.62340 1.00000
  Al12 Al 0.00000 0.50000 0.87015 1.00000
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