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Sc2Ta3C4

Alexandria ALEX

Alex-ID: agm027991968 · Space group: C2/m (#12)

Basic Information

Formula
Sc2Ta3C4
Alex-ID
agm027991968
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
116.25
ų
Cell a
5.5117
Å
Cell b
5.5117
Å
Cell c
7.9194
Å
α angle
62.45
°
β angle
62.45
°
γ angle
33.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2Ta3C4
Sc
2.00 · 22.2%
Ta
3.00 · 33.3%
C
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0035
eV/atom
Formation energy
-0.6794
eV/atom
Corrected total energy
-91.2309
eV
Raw total energy
-91.2309
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2058
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_30_spg12

Decomposition

Sc2Ta2C3 Sc(TaC)4 ScTa2C3

Computed at

2024-09-13 11:13:10.606704

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: agm027991968).

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 agm027991968
data_agm027991968
_cell_length_a     5.51171
_cell_length_b     5.51171
_cell_length_c     7.91941
_cell_angle_alpha  62.44542
_cell_angle_beta   62.44542
_cell_angle_gamma  33.49370
_cell_volume       116.24573
_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 0.60372 0.60372 0.60651 1.00000
  Sc2 Sc 0.39628 0.39628 0.39349 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Ta2 Ta 0.21053 0.21053 0.18492 1.00000
  Ta3 Ta 0.78947 0.78947 0.81508 1.00000
  C1 C 0.79692 0.79692 0.29336 1.00000
  C2 C 0.20308 0.20308 0.70664 1.00000
  C3 C 0.39658 0.39658 0.90480 1.00000
  C4 C 0.60342 0.60342 0.09520 1.00000
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