Navigation

HEAS Data Platform · Materials Science Database

PmPa2AsN5

Alexandria ALEX

Alex-ID: agm005146735 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
PmPa2AsN5
Alex-ID
agm005146735
Elements
4
Sites
18
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
254.57
ų
Cell a
5.8402
Å
Cell b
6.6022
Å
Cell c
6.6022
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmPa2AsN5
Pm
2.00 · 11.1%
Pa
4.00 · 22.2%
As
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.3735
eV/atom
Formation energy
-1.1715
eV/atom
Corrected total energy
-157.4060
eV
Raw total energy
-157.4060
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.2068
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D5_267_spg127

Decomposition

Pa7N12 PmN PmAs AsN

Computed at

2023-01-16 15:23:17.277078

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: agm005146735).

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 agm005146735
data_agm005146735
_cell_length_a     5.84017
_cell_length_b     6.60222
_cell_length_c     6.60222
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       254.56871
_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
  Pm1 Pm 0.00000 0.50000 0.50000 1.00000
  Pm2 Pm 0.00000 0.00000 0.00000 1.00000
  Pa1 Pa 0.50000 0.67107 0.17107 1.00000
  Pa2 Pa 0.50000 0.17107 0.32893 1.00000
  Pa3 Pa 0.50000 0.82893 0.67107 1.00000
  Pa4 Pa 0.50000 0.32893 0.82893 1.00000
  As1 As 0.00000 0.00000 0.50000 1.00000
  As2 As 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 0.25493 0.15353 0.65353 1.00000
  N4 N 0.25493 0.84647 0.34647 1.00000
  N5 N 0.25493 0.34647 0.15353 1.00000
  N6 N 0.25493 0.65353 0.84647 1.00000
  N7 N 0.74507 0.15353 0.65353 1.00000
  N8 N 0.74507 0.65353 0.84647 1.00000
  N9 N 0.74507 0.84647 0.34647 1.00000
  N10 N 0.74507 0.34647 0.15353 1.00000
Get direct link