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Sc2Ta(MoN2)3

Alexandria ALEX

Alex-ID: agm044950047 · Space group: C2/m (#12)

Basic Information

Formula
Sc2Ta(MoN2)3
Alex-ID
agm044950047
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
127.49
ų
Cell a
5.3905
Å
Cell b
5.3905
Å
Cell c
5.3722
Å
α angle
80.44
°
β angle
80.44
°
γ angle
120.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2Ta(MoN2)3
Sc
2.00 · 16.7%
Ta
1.00 · 8.3%
Mo
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1443
eV/atom
Formation energy
-1.1036
eV/atom
Corrected total energy
-117.9672
eV
Raw total energy
-117.9672
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8559
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_42_spg12

Decomposition

Sc2MoN3 ScTaN2 MoN

Computed at

2024-10-15 03:14:45.537723

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: agm044950047).

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 agm044950047
data_agm044950047
_cell_length_a     5.39050
_cell_length_b     5.39050
_cell_length_c     5.37219
_cell_angle_alpha  80.44277
_cell_angle_beta   80.44277
_cell_angle_gamma  120.01753
_cell_volume       127.49085
_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 0.66409 0.33591 0.50000 1.00000
  Sc2 Sc 0.33591 0.66409 0.50000 1.00000
  Ta1 Ta 0.00000 0.00000 0.50000 1.00000
  Mo1 Mo 0.82143 0.17857 0.00000 1.00000
  Mo2 Mo 0.17857 0.82143 0.00000 1.00000
  Mo3 Mo 0.50000 0.50000 0.00000 1.00000
  N1 N 0.59868 0.92273 0.73752 1.00000
  N2 N 0.76674 0.76674 0.24412 1.00000
  N3 N 0.40132 0.07727 0.26248 1.00000
  N4 N 0.92273 0.59868 0.73752 1.00000
  N5 N 0.23326 0.23326 0.75588 1.00000
  N6 N 0.07727 0.40132 0.26248 1.00000
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