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Sc2Ga2Tc2C

Alexandria ALEX

Alex-ID: agm024094292 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Sc2Ga2Tc2C
Alex-ID
agm024094292
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
114.08
ų
Cell a
5.8581
Å
Cell b
5.8581
Å
Cell c
7.2077
Å
α angle
58.09
°
β angle
121.91
°
γ angle
146.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2Ga2Tc2C
Sc
2.00 · 28.6%
Ga
2.00 · 28.6%
Tc
2.00 · 28.6%
C
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4720
eV/atom
Corrected total energy
-51.9819
eV
Raw total energy
-51.9819
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0390
eV
DOS at Fermi level
2.6521
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_13_spg12

Decomposition

Sc2Ga2Tc2C

Computed at

2024-12-30 23:45:47

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: agm024094292).

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 agm024094292
data_agm024094292
_cell_length_a     5.85810
_cell_length_b     5.85810
_cell_length_c     7.20766
_cell_angle_alpha  58.08574
_cell_angle_beta   121.91426
_cell_angle_gamma  146.41401
_cell_volume       114.07682
_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 0.56344 0.43656 0.26854 1.00000
  Sc2 Sc 0.43656 0.56344 0.73146 1.00000
  Ga1 Ga 0.13169 0.86831 0.64756 1.00000
  Ga2 Ga 0.86831 0.13169 0.35244 1.00000
  Tc1 Tc 0.19205 0.80795 0.06966 1.00000
  Tc2 Tc 0.80795 0.19205 0.93034 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
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