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Pm2Co(ReN3)2

Alexandria ALEX

Alex-ID: agm004574293 · Space group: R-3m (#166)

Basic Information

Formula
Pm2Co(ReN3)2
Alex-ID
agm004574293
Elements
4
Sites
11
Space group
R-3m (#166)
Crystal system
trigonal
Volume
155.16
ų
Cell a
5.8689
Å
Cell b
5.8689
Å
Cell c
6.2080
Å
α angle
61.79
°
β angle
61.79
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Co(ReN3)2
Pm
2.00 · 18.2%
Co
1.00 · 9.1%
Re
2.00 · 18.2%
N
6.00 · 54.5%

Energy & Stability

Energy above hull
0.4090
eV/atom
Formation energy
-0.4071
eV/atom
Corrected total energy
-93.7141
eV
Raw total energy
-93.7141
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5374
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_26_spg166

Decomposition

PmReN3 Co

Computed at

2022-06-24 05:55:58.119925

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: agm004574293).

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 agm004574293
data_agm004574293
_cell_length_a     5.86888
_cell_length_b     5.86888
_cell_length_c     6.20802
_cell_angle_alpha  61.79126
_cell_angle_beta   61.79126
_cell_angle_gamma  60.00000
_cell_volume       155.16422
_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 0.80258 0.80258 0.59226 1.00000
  Pm2 Pm 0.19742 0.19742 0.40774 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Re1 Re 0.42320 0.42320 0.73041 1.00000
  Re2 Re 0.57680 0.57680 0.26959 1.00000
  N1 N 0.77123 0.77123 0.23052 1.00000
  N2 N 0.22702 0.77123 0.23052 1.00000
  N3 N 0.77123 0.22702 0.23052 1.00000
  N4 N 0.22877 0.77298 0.76948 1.00000
  N5 N 0.77298 0.22877 0.76948 1.00000
  N6 N 0.22877 0.22877 0.76948 1.00000
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