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ScTa(PN3)2

Alexandria ALEX

Alex-ID: agm013332045 · Space group: C2/c (#15)

Basic Information

Formula
ScTa(PN3)2
Alex-ID
agm013332045
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
225.78
ų
Cell a
6.7061
Å
Cell b
6.7061
Å
Cell c
5.4061
Å
α angle
74.83
°
β angle
105.17
°
γ angle
98.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScTa(PN3)2
Sc
2.00 · 10.0%
Ta
2.00 · 10.0%
P
4.00 · 20.0%
N
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.1730
eV/atom
Corrected total energy
-176.8976
eV
Raw total energy
-176.8976
eV

Electronic Structure

Indirect band gap
1.9732
eV
Direct band gap
2.3357
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_13_spg15

Decomposition

Ta3N5 ScN P3N5

Computed at

2024-12-28 07:20:15

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: agm013332045).

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 agm013332045
data_agm013332045
_cell_length_a     6.70608
_cell_length_b     6.70608
_cell_length_c     5.40613
_cell_angle_alpha  74.83294
_cell_angle_beta   105.16706
_cell_angle_gamma  98.13929
_cell_volume       225.78051
_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 0.20815 0.20815 0.25000 1.00000
  Sc2 Sc 0.79185 0.79185 0.75000 1.00000
  Ta1 Ta 0.61209 0.61209 0.25000 1.00000
  Ta2 Ta 0.38791 0.38791 0.75000 1.00000
  P1 P 0.87249 0.29373 0.77591 1.00000
  P2 P 0.29373 0.87249 0.72409 1.00000
  P3 P 0.12751 0.70627 0.22409 1.00000
  P4 P 0.70627 0.12751 0.27591 1.00000
  N1 N 0.62664 0.88217 0.31979 1.00000
  N2 N 0.88217 0.62664 0.18021 1.00000
  N3 N 0.37336 0.11783 0.68021 1.00000
  N4 N 0.11783 0.37336 0.81979 1.00000
  N5 N 0.82392 0.12936 0.58357 1.00000
  N6 N 0.12936 0.82392 0.91643 1.00000
  N7 N 0.17608 0.87064 0.41643 1.00000
  N8 N 0.87064 0.17608 0.08357 1.00000
  N9 N 0.52442 0.29099 0.15378 1.00000
  N10 N 0.29099 0.52442 0.34622 1.00000
  N11 N 0.47558 0.70901 0.84622 1.00000
  N12 N 0.70901 0.47558 0.65378 1.00000
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