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ScGaMo2

Alexandria ALEX

Alex-ID: agm002887147 · Space group: I-42d (#122)

Basic Information

Formula
ScGaMo2
Alex-ID
agm002887147
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
145.13
ų
Cell a
7.4375
Å
Cell b
7.4375
Å
Cell c
5.8772
Å
α angle
50.75
°
β angle
50.75
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScGaMo2
Sc
2.00 · 25.0%
Mo
4.00 · 50.0%
Ga
2.00 · 25.0%

Energy & Stability

Energy above hull
0.7498
eV/atom
Formation energy
0.4496
eV/atom
Corrected total energy
-58.4492
eV
Raw total energy
-58.4492
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0531
eV
DOS at Fermi level
4.8017
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

ScGa Mo

Computed at

2017-01-01 21:12:22

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: agm002887147).

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 agm002887147
data_agm002887147
_cell_length_a     7.43749
_cell_length_b     7.43749
_cell_length_c     5.87724
_cell_angle_alpha  50.74765
_cell_angle_beta   50.74765
_cell_angle_gamma  90.00000
_cell_volume       145.13318
_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 0.25000 0.75000 0.50000 1.00000
  Mo1 Mo 0.66060 0.12500 0.25000 1.00000
  Mo2 Mo 0.08940 0.62500 0.25000 1.00000
  Mo3 Mo 0.37500 0.33940 0.75000 1.00000
  Mo4 Mo 0.87500 0.91060 0.75000 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ga2 Ga 0.75000 0.25000 0.50000 1.00000
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