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Pa2Mn(CoN3)2

Alexandria ALEX

Alex-ID: agm004574232 · Space group: R-3m (#166)

Basic Information

Formula
Pa2Mn(CoN3)2
Alex-ID
agm004574232
Elements
4
Sites
11
Space group
R-3m (#166)
Crystal system
trigonal
Volume
125.78
ų
Cell a
5.5133
Å
Cell b
5.5133
Å
Cell c
5.7413
Å
α angle
61.30
°
β angle
61.30
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2Mn(CoN3)2
Pa
2.00 · 18.2%
Mn
1.00 · 9.1%
Co
2.00 · 18.2%
N
6.00 · 54.5%

Energy & Stability

Energy above hull
0.4543
eV/atom
Formation energy
-0.6354
eV/atom
Corrected total energy
-97.1190
eV
Raw total energy
-97.1190
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0147
eV
DOS at Fermi level
7.4012
Total magnetisation
1.6219
μB

Additional Information

Prototype ID

AB2C2D6_26_spg166

Decomposition

MnCo3N4 MnCoN2 Pa7CoN12 Co

Computed at

2022-06-24 06:51:46.429463

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: agm004574232).

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 agm004574232
data_agm004574232
_cell_length_a     5.51334
_cell_length_b     5.51334
_cell_length_c     5.74129
_cell_angle_alpha  61.30491
_cell_angle_beta   61.30491
_cell_angle_gamma  60.00000
_cell_volume       125.78091
_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
  Pa1 Pa 0.78052 0.78052 0.65844 1.00000
  Pa2 Pa 0.21948 0.21948 0.34156 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.40127 0.40127 0.79620 1.00000
  Co2 Co 0.59873 0.59873 0.20380 1.00000
  N1 N 0.75746 0.75746 0.26989 1.00000
  N2 N 0.21519 0.75746 0.26989 1.00000
  N3 N 0.75746 0.21519 0.26989 1.00000
  N4 N 0.24254 0.78481 0.73011 1.00000
  N5 N 0.78481 0.24254 0.73011 1.00000
  N6 N 0.24254 0.24254 0.73011 1.00000
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