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Sc4Al3Rh

Alexandria ALEX

Alex-ID: agm005995191 · Space group: P4/mmm (#123)

Basic Information

Formula
Sc4Al3Rh
Alex-ID
agm005995191
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
149.66
ų
Cell a
3.3353
Å
Cell b
3.3353
Å
Cell c
13.4535
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4Al3Rh
Sc
4.00 · 50.0%
Rh
1.00 · 12.5%
Al
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0072
eV/atom
Formation energy
-0.5975
eV/atom
Corrected total energy
-48.6938
eV
Raw total energy
-48.6938
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0107
eV
DOS at Fermi level
3.3681
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_38_spg123

Decomposition

Sc4AlRh Sc2Al3Rh Sc2Al

Computed at

2023-09-14 00:44:00.261735

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: agm005995191).

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 agm005995191
data_agm005995191
_cell_length_a     3.33526
_cell_length_b     3.33525
_cell_length_c     13.45355
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       149.65624
_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 0.88689 1.00000
  Sc2 Sc 0.00000 0.00000 0.11311 1.00000
  Sc3 Sc 0.00000 0.00000 0.37046 1.00000
  Sc4 Sc 0.00000 0.00000 0.62954 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
  Al1 Al 0.50000 0.50000 0.24174 1.00000
  Al2 Al 0.50000 0.50000 0.50000 1.00000
  Al3 Al 0.50000 0.50000 0.75826 1.00000
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