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Sc2TaN3

Alexandria ALEX

Alex-ID: agm017247953 · Space group: C2/c (#15)

Basic Information

Formula
Sc2TaN3
Alex-ID
agm017247953
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
132.88
ų
Cell a
5.4528
Å
Cell b
5.4528
Å
Cell c
5.4701
Å
α angle
80.23
°
β angle
99.77
°
γ angle
60.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2TaN3
Sc
4.00 · 33.3%
Ta
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0575
eV/atom
Formation energy
-1.8774
eV/atom
Corrected total energy
-119.2752
eV
Raw total energy
-119.2752
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0699
eV
DOS at Fermi level
3.0523
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1839_spg74

Decomposition

ScTaN2 Sc7TaN8

Computed at

2025-04-15 07:26:40

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: agm017247953).

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 agm017247953
data_agm017247953
_cell_length_a     5.45277
_cell_length_b     5.45277
_cell_length_c     5.47013
_cell_angle_alpha  80.23359
_cell_angle_beta   99.76641
_cell_angle_gamma  60.23721
_cell_volume       132.87512
_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 0.91632 0.91632 0.25000 1.00000
  Sc2 Sc 0.24722 0.24722 0.25000 1.00000
  Sc3 Sc 0.08368 0.08368 0.75000 1.00000
  Sc4 Sc 0.75278 0.75278 0.75000 1.00000
  Ta1 Ta 0.58590 0.58590 0.25000 1.00000
  Ta2 Ta 0.41410 0.41410 0.75000 1.00000
  N1 N 0.66108 0.17770 0.49525 1.00000
  N2 N 0.82230 0.33892 0.99525 1.00000
  N3 N 0.00000 0.50000 0.50000 1.00000
  N4 N 0.33892 0.82230 0.50475 1.00000
  N5 N 0.50000 0.00000 0.00000 1.00000
  N6 N 0.17770 0.66108 0.00475 1.00000
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