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Sc2Ga2Re2C

Alexandria ALEX

Alex-ID: agm024159819 · Space group: C2/m (#12)

Basic Information

Formula
Sc2Ga2Re2C
Alex-ID
agm024159819
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
114.77
ų
Cell a
5.8291
Å
Cell b
5.8291
Å
Cell c
7.1930
Å
α angle
58.53
°
β angle
121.47
°
γ angle
145.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2Ga2Re2C
Sc
2.00 · 28.6%
Ga
2.00 · 28.6%
Re
2.00 · 28.6%
C
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0278
eV/atom
Formation energy
-0.4085
eV/atom
Corrected total energy
-55.7011
eV
Raw total energy
-55.7011
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0142
eV
DOS at Fermi level
2.7281
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_13_spg12

Decomposition

Sc5Re24 Sc3Ga5 Sc5Re2C7 ScGa3

Computed at

2025-06-07 14:19:38

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: agm024159819).

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 agm024159819
data_agm024159819
_cell_length_a     5.82906
_cell_length_b     5.82906
_cell_length_c     7.19301
_cell_angle_alpha  58.53268
_cell_angle_beta   121.46732
_cell_angle_gamma  145.90729
_cell_volume       114.77359
_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 0.56139 0.43861 0.76755 1.00000
  Sc2 Sc 0.43861 0.56139 0.23245 1.00000
  Ga1 Ga 0.13192 0.86808 0.14021 1.00000
  Ga2 Ga 0.86808 0.13192 0.85979 1.00000
  Re1 Re 0.19564 0.80436 0.57170 1.00000
  Re2 Re 0.80436 0.19564 0.42830 1.00000
  C1 C 0.00000 0.00000 0.50000 1.00000
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