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Sc3AlGe2

Alexandria ALEX

Alex-ID: agm005733596 · Space group: Immm (#71)

Basic Information

Formula
Sc3AlGe2
Alex-ID
agm005733596
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
116.56
ų
Cell a
3.9236
Å
Cell b
4.0991
Å
Cell c
7.7819
Å
α angle
105.27
°
β angle
104.58
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3AlGe2
Sc
3.00 · 50.0%
Al
1.00 · 16.7%
Ge
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0352
eV/atom
Formation energy
-0.7388
eV/atom
Corrected total energy
-36.4077
eV
Raw total energy
-36.4077
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0133
eV
DOS at Fermi level
3.6166
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3_386_spg107

Decomposition

ScAl2 Sc11(AlGe4)2

Computed at

2023-08-07 04:01:13.637572

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: agm005733596).

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 agm005733596
data_agm005733596
_cell_length_a     3.92356
_cell_length_b     4.09909
_cell_length_c     7.78186
_cell_angle_alpha  105.26585
_cell_angle_beta   104.57769
_cell_angle_gamma  90.00271
_cell_volume       116.55764
_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 0.50000 0.50000 0.00000 1.00000
  Sc2 Sc 0.82665 0.32649 0.65308 1.00000
  Sc3 Sc 0.17335 0.67351 0.34692 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.36507 0.86489 0.72966 1.00000
  Ge2 Ge 0.63493 0.13511 0.27034 1.00000
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