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Pr3Mn2P2N3

Alexandria ALEX

Alex-ID: agm016169837 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Pr3Mn2P2N3
Alex-ID
agm016169837
Elements
4
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
153.59
ų
Cell a
11.1654
Å
Cell b
11.1654
Å
Cell c
11.1654
Å
α angle
160.59
°
β angle
160.59
°
γ angle
27.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Mn2P2N3
Pr
3.00 · 30.0%
Mn
2.00 · 20.0%
P
2.00 · 20.0%
N
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.2394
eV/atom
Corrected total energy
-79.7622
eV
Raw total energy
-79.7622
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0369
Total magnetisation
3.0775
μB

Additional Information

Prototype ID

A2B2C3D3_0_spg139

Decomposition

Pr3Mn2P2N3

Computed at

2025-03-29 17:28:23

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: agm016169837).

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 agm016169837
data_agm016169837
_cell_length_a     11.16535
_cell_length_b     11.16535
_cell_length_c     11.16535
_cell_angle_alpha  160.59431
_cell_angle_beta   160.59431
_cell_angle_gamma  27.57826
_cell_volume       153.59397
_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
  Pr1 Pr 0.62071 0.62071 0.00000 1.00000
  Pr2 Pr 0.37929 0.37929 0.00000 1.00000
  Pr3 Pr 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.25000 0.75000 0.50000 1.00000
  Mn2 Mn 0.75000 0.25000 0.50000 1.00000
  P1 P 0.80819 0.80819 0.00000 1.00000
  P2 P 0.19181 0.19181 0.00000 1.00000
  N1 N 0.88739 0.88739 0.00000 1.00000
  N2 N 0.50000 0.50000 0.00000 1.00000
  N3 N 0.11261 0.11261 0.00000 1.00000
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