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Sc2TaC3

Alexandria ALEX

Alex-ID: agm005758853 · Space group: C2/m (#12)

Basic Information

Formula
Sc2TaC3
Alex-ID
agm005758853
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
144.80
ų
Cell a
5.6065
Å
Cell b
5.6065
Å
Cell c
5.6377
Å
α angle
99.55
°
β angle
99.55
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2TaC3
Sc
4.00 · 33.3%
Ta
2.00 · 16.7%
C
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0630
eV/atom
Formation energy
-0.5413
eV/atom
Corrected total energy
-110.8707
eV
Raw total energy
-110.8707
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
4.5879
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_5_spg15

Decomposition

ScTaC2 ScC

Computed at

2023-08-07 08:37:51.970494

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: agm005758853).

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 agm005758853
data_agm005758853
_cell_length_a     5.60650
_cell_length_b     5.60650
_cell_length_c     5.63768
_cell_angle_alpha  99.54669
_cell_angle_beta   99.54670
_cell_angle_gamma  119.98764
_cell_volume       144.79955
_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 0.83334 0.16666 0.50000 1.00000
  Sc2 Sc 0.33333 0.66667 0.00000 1.00000
  Sc3 Sc 0.16782 0.83218 0.50000 1.00000
  Sc4 Sc 0.49886 0.50115 0.50000 1.00000
  Ta1 Ta 0.00061 0.99939 0.00000 1.00000
  Ta2 Ta 0.66606 0.33394 1.00000 1.00000
  C1 C 0.59760 0.93093 0.76115 1.00000
  C2 C 0.06907 0.40240 0.23885 1.00000
  C3 C 0.91025 0.58772 0.76308 1.00000
  C4 C 0.25438 0.24358 0.76308 1.00000
  C5 C 0.41228 0.08975 0.23692 1.00000
  C6 C 0.75642 0.74562 0.23692 1.00000
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