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Th2ScPN5

Alexandria ALEX

Alex-ID: agm005146744 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Th2ScPN5
Alex-ID
agm005146744
Elements
4
Sites
18
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
250.89
ų
Cell a
5.5509
Å
Cell b
6.7229
Å
Cell c
6.7229
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2ScPN5
Th
4.00 · 22.2%
Sc
2.00 · 11.1%
P
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.5630
eV/atom
Formation energy
-1.0422
eV/atom
Corrected total energy
-151.4573
eV
Raw total energy
-151.4573
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1203
eV
DOS at Fermi level
5.7543
Total magnetisation
0.5876
μB

Additional Information

Prototype ID

ABC2D5_244_spg127

Decomposition

Th3PN6 ThSc(PN3)2 Th4P3N4 ScN

Computed at

2023-01-16 21:28:06.603362

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: agm005146744).

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 agm005146744
data_agm005146744
_cell_length_a     5.55093
_cell_length_b     6.72287
_cell_length_c     6.72287
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       250.88521
_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
  Th1 Th 0.50000 0.68000 0.18000 1.00000
  Th2 Th 0.50000 0.18000 0.32000 1.00000
  Th3 Th 0.50000 0.82000 0.68000 1.00000
  Th4 Th 0.50000 0.32000 0.82000 1.00000
  Sc1 Sc 0.00000 0.50000 0.50000 1.00000
  Sc2 Sc 0.00000 0.00000 0.00000 1.00000
  P1 P 0.00000 0.00000 0.50000 1.00000
  P2 P 0.00000 0.50000 0.00000 1.00000
  N1 N 0.50000 0.50000 0.50000 1.00000
  N2 N 0.50000 0.00000 0.00000 1.00000
  N3 N 0.21997 0.13018 0.63018 1.00000
  N4 N 0.21997 0.86982 0.36982 1.00000
  N5 N 0.21997 0.36982 0.13018 1.00000
  N6 N 0.21997 0.63018 0.86982 1.00000
  N7 N 0.78003 0.13018 0.63018 1.00000
  N8 N 0.78003 0.63018 0.86982 1.00000
  N9 N 0.78003 0.86982 0.36982 1.00000
  N10 N 0.78003 0.36982 0.13018 1.00000
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