Navigation

HEAS Data Platform · Materials Science Database

Mn3PN6

Alexandria ALEX

Alex-ID: agm059308209 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Mn3PN6
Alex-ID
agm059308209
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
186.05
ų
Cell a
6.3588
Å
Cell b
6.3588
Å
Cell c
4.7164
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3PN6
Mn
6.00 · 30.0%
P
2.00 · 10.0%
N
12.00 · 60.0%

Energy & Stability

Energy above hull
0.2817
eV/atom
Formation energy
-0.1423
eV/atom
Corrected total energy
-164.1133
eV
Raw total energy
-164.1133
eV

Electronic Structure

Indirect band gap
0.0325
eV
Direct band gap
0.0325
eV
DOS at Fermi level
3.7001
Total magnetisation
16.0284
μB

Additional Information

Prototype ID

AB3C6_42_spg36

Decomposition

P3N5 N2 MnN

Computed at

2024-10-15 12:44:11.568514

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: agm059308209).

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 agm059308209
data_agm059308209
_cell_length_a     6.35876
_cell_length_b     6.35876
_cell_length_c     4.71635
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.68282
_cell_volume       186.04721
_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
  Mn1 Mn 0.29478 0.08520 0.52756 1.00000
  Mn2 Mn 0.08520 0.29478 0.02756 1.00000
  Mn3 Mn 0.39913 0.60087 0.57197 1.00000
  Mn4 Mn 0.60087 0.39913 0.07197 1.00000
  Mn5 Mn 0.70522 0.91480 0.02756 1.00000
  Mn6 Mn 0.91480 0.70522 0.52756 1.00000
  P1 P 0.20507 0.79493 0.98938 1.00000
  P2 P 0.79493 0.20507 0.48938 1.00000
  N1 N 0.36208 0.31973 0.79407 1.00000
  N2 N 0.31973 0.36208 0.29407 1.00000
  N3 N 0.11947 0.56532 0.81692 1.00000
  N4 N 0.56532 0.11947 0.31692 1.00000
  N5 N 0.05470 0.94530 0.84351 1.00000
  N6 N 0.21410 0.78590 0.33268 1.00000
  N7 N 0.78590 0.21410 0.83268 1.00000
  N8 N 0.94530 0.05470 0.34351 1.00000
  N9 N 0.43468 0.88053 0.81692 1.00000
  N10 N 0.88053 0.43468 0.31692 1.00000
  N11 N 0.68027 0.63792 0.79407 1.00000
  N12 N 0.63792 0.68027 0.29407 1.00000
Get direct link