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Sc2Ta2C3

Alexandria ALEX

Alex-ID: agm009319035 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Sc2Ta2C3
Alex-ID
agm009319035
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
94.12
ų
Cell a
5.5295
Å
Cell b
5.5295
Å
Cell c
5.6595
Å
α angle
82.03
°
β angle
82.03
°
γ angle
33.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2Ta2C3
Sc
2.00 · 28.6%
Ta
2.00 · 28.6%
C
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6799
eV/atom
Corrected total energy
-68.7995
eV
Raw total energy
-68.7995
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0660
eV
DOS at Fermi level
2.4688
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_25_spg12

Decomposition

Sc2Ta2C3

Computed at

2024-10-26 12:14:09.023506

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: agm009319035).

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 agm009319035
data_agm009319035
_cell_length_a     5.52949
_cell_length_b     5.52949
_cell_length_c     5.65945
_cell_angle_alpha  82.03028
_cell_angle_beta   82.03028
_cell_angle_gamma  33.34593
_cell_volume       94.11675
_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 0.86886 0.86886 0.38006 1.00000
  Sc2 Sc 0.13114 0.13114 0.61994 1.00000
  Ta1 Ta 0.62834 0.62834 0.09577 1.00000
  Ta2 Ta 0.37166 0.37166 0.90423 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  C2 C 0.75194 0.75194 0.76006 1.00000
  C3 C 0.24806 0.24806 0.23994 1.00000
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