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MgPaPN4

Alexandria ALEX

Alex-ID: agm005063271 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
MgPaPN4
Alex-ID
agm005063271
Elements
4
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
169.17
ų
Cell a
6.0780
Å
Cell b
6.1531
Å
Cell c
6.1531
Å
α angle
65.13
°
β angle
60.40
°
γ angle
60.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgPaPN4
Mg
2.00 · 14.3%
Pa
2.00 · 14.3%
P
2.00 · 14.3%
N
8.00 · 57.1%

Energy & Stability

Energy above hull
0.4211
eV/atom
Formation energy
-0.9337
eV/atom
Corrected total energy
-109.6982
eV
Raw total energy
-109.6982
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1367
eV
DOS at Fermi level
1.8157
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_9_spg74

Decomposition

Pa2PN5 Mg2PN3

Computed at

2022-07-15 16:52:07.650817

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: agm005063271).

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 agm005063271
data_agm005063271
_cell_length_a     6.07804
_cell_length_b     6.15314
_cell_length_c     6.15314
_cell_angle_alpha  65.12824
_cell_angle_beta   60.40293
_cell_angle_gamma  60.40293
_cell_volume       169.17141
_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
  Mg1 Mg 0.50000 0.00000 0.50000 1.00000
  Mg2 Mg 0.00000 0.00000 0.50000 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Pa2 Pa 0.00000 0.50000 0.50000 1.00000
  P1 P 0.62250 0.62750 0.12750 1.00000
  P2 P 0.37750 0.37250 0.87250 1.00000
  N1 N 0.74226 0.71635 0.79914 1.00000
  N2 N 0.25774 0.70086 0.78365 1.00000
  N3 N 0.74226 0.29914 0.21635 1.00000
  N4 N 0.25774 0.28365 0.20086 1.00000
  N5 N 0.27875 0.74538 0.24538 1.00000
  N6 N 0.73048 0.74538 0.24538 1.00000
  N7 N 0.26952 0.25462 0.75462 1.00000
  N8 N 0.72125 0.25462 0.75462 1.00000
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