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ScPaAsN

Alexandria ALEX

Alex-ID: agm005204207 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
ScPaAsN
Alex-ID
agm005204207
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
145.41
ų
Cell a
4.0296
Å
Cell b
4.0296
Å
Cell c
8.9551
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScPaAsN
Sc
2.00 · 25.0%
Pa
2.00 · 25.0%
As
2.00 · 25.0%
N
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1966
eV/atom
Formation energy
-1.4018
eV/atom
Corrected total energy
-68.0787
eV
Raw total energy
-68.0787
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
4.6014
Total magnetisation
-0.1463
μB

Additional Information

Prototype ID

ABCD_1571_spg129

Decomposition

Sc5PaAs6 ScN PaN

Computed at

2022-07-10 15:41:05.144386

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: agm005204207).

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 agm005204207
data_agm005204207
_cell_length_a     4.02956
_cell_length_b     4.02956
_cell_length_c     8.95512
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       145.40705
_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 0.00000 0.00000 0.50000 1.00000
  Sc2 Sc 0.50000 0.50000 0.50000 1.00000
  Pa1 Pa 0.00000 0.50000 0.87178 1.00000
  Pa2 Pa 0.50000 0.00000 0.12822 1.00000
  As1 As 0.50000 0.00000 0.70825 1.00000
  As2 As 0.00000 0.50000 0.29175 1.00000
  N1 N 0.50000 0.50000 0.00000 1.00000
  N2 N 0.00000 0.00000 0.00000 1.00000
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