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PmPa(PN3)2

Alexandria ALEX

Alex-ID: agm013407635 · Space group: C2/c (#15)

Basic Information

Formula
PmPa(PN3)2
Alex-ID
agm013407635
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
259.57
ų
Cell a
7.0317
Å
Cell b
7.0317
Å
Cell c
5.4062
Å
α angle
80.20
°
β angle
99.80
°
γ angle
91.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmPa(PN3)2
Pm
2.00 · 10.0%
Pa
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
-1.2698
eV/atom
Corrected total energy
-170.9629
eV
Raw total energy
-170.9629
eV

Electronic Structure

Indirect band gap
1.9053
eV
Direct band gap
1.9808
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_13_spg15

Decomposition

PmPa(PN3)2

Computed at

2024-12-31 13:14:10

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: agm013407635).

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 agm013407635
data_agm013407635
_cell_length_a     7.03169
_cell_length_b     7.03169
_cell_length_c     5.40622
_cell_angle_alpha  80.20148
_cell_angle_beta   99.79852
_cell_angle_gamma  91.81265
_cell_volume       259.56604
_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 0.16010 0.16010 0.75000 1.00000
  Pm2 Pm 0.83990 0.83990 0.25000 1.00000
  Pa1 Pa 0.61385 0.61385 0.75000 1.00000
  Pa2 Pa 0.38615 0.38615 0.25000 1.00000
  P1 P 0.87126 0.29704 0.23339 1.00000
  P2 P 0.29704 0.87126 0.26661 1.00000
  P3 P 0.12874 0.70296 0.76661 1.00000
  P4 P 0.70296 0.12874 0.73339 1.00000
  N1 N 0.63816 0.90822 0.82129 1.00000
  N2 N 0.90822 0.63816 0.67871 1.00000
  N3 N 0.36184 0.09178 0.17871 1.00000
  N4 N 0.09178 0.36184 0.32129 1.00000
  N5 N 0.86929 0.17771 0.98483 1.00000
  N6 N 0.17771 0.86929 0.51517 1.00000
  N7 N 0.13071 0.82229 0.01517 1.00000
  N8 N 0.82229 0.13071 0.48483 1.00000
  N9 N 0.52958 0.28820 0.65791 1.00000
  N10 N 0.28820 0.52958 0.84209 1.00000
  N11 N 0.47042 0.71180 0.34209 1.00000
  N12 N 0.71180 0.47042 0.15791 1.00000
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