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Sc(GaTc)2

Alexandria ALEX

Alex-ID: agm003015342 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Sc(GaTc)2
Alex-ID
agm003015342
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
158.55
ų
Cell a
6.9510
Å
Cell b
6.9510
Å
Cell c
3.2815
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc(GaTc)2
Sc
2.00 · 20.0%
Tc
4.00 · 40.0%
Ga
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0995
eV/atom
Formation energy
-0.3130
eV/atom
Corrected total energy
-69.3745
eV
Raw total energy
-69.3745
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2798
Total magnetisation
1.9378
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

Sc2Ga4Tc3 GaTc2 ScGaTc4

Computed at

2017-01-12 02:24:54

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: agm003015342).

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 agm003015342
data_agm003015342
_cell_length_a     6.95098
_cell_length_b     6.95098
_cell_length_c     3.28145
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       158.54717
_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 0.00000 1.00000
  Sc2 Sc 0.50000 0.50000 0.00000 1.00000
  Tc1 Tc 0.16761 0.66761 0.50000 1.00000
  Tc2 Tc 0.66761 0.83239 0.50000 1.00000
  Tc3 Tc 0.83239 0.33239 0.50000 1.00000
  Tc4 Tc 0.33239 0.16761 0.50000 1.00000
  Ga1 Ga 0.37073 0.87073 0.00000 1.00000
  Ga2 Ga 0.87073 0.62927 0.00000 1.00000
  Ga3 Ga 0.62927 0.12927 0.00000 1.00000
  Ga4 Ga 0.12927 0.37073 0.00000 1.00000
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