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PmReN3

Alexandria ALEX

Alex-ID: agm005759452 · Space group: Imma (#74)

Basic Information

Formula
PmReN3
Alex-ID
agm005759452
Elements
3
Sites
20
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
242.85
ų
Cell a
5.5454
Å
Cell b
5.5454
Å
Cell c
9.5964
Å
α angle
74.17
°
β angle
74.17
°
γ angle
60.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmReN3
Pm
4.00 · 20.0%
Re
4.00 · 20.0%
N
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0113
eV/atom
Formation energy
-0.8863
eV/atom
Corrected total energy
-181.9512
eV
Raw total energy
-181.9512
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0509
eV
DOS at Fermi level
4.7035
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_782_spg74

Decomposition

PmReN3

Computed at

2023-07-05 01:05:15.012887

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: agm005759452).

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 agm005759452
data_agm005759452
_cell_length_a     5.54544
_cell_length_b     5.54544
_cell_length_c     9.59641
_cell_angle_alpha  74.17227
_cell_angle_beta   74.17227
_cell_angle_gamma  60.12163
_cell_volume       242.84550
_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 0.87933 0.37972 0.87047 1.00000
  Pm2 Pm 0.62028 0.12067 0.62953 1.00000
  Pm3 Pm 0.12067 0.62028 0.12953 1.00000
  Pm4 Pm 0.37972 0.87933 0.37047 1.00000
  Re1 Re 0.00000 0.50000 0.50000 1.00000
  Re2 Re 0.50000 0.00000 0.00000 1.00000
  Re3 Re 0.75008 0.24992 0.25000 1.00000
  Re4 Re 0.24992 0.75008 0.75000 1.00000
  N1 N 0.85524 0.85524 0.85514 1.00000
  N2 N 0.14476 0.14476 0.64486 1.00000
  N3 N 0.14476 0.14476 0.14486 1.00000
  N4 N 0.85524 0.85524 0.35514 1.00000
  N5 N 0.64470 0.64503 0.64483 1.00000
  N6 N 0.35497 0.35530 0.85517 1.00000
  N7 N 0.35530 0.35497 0.35517 1.00000
  N8 N 0.64503 0.64470 0.14483 1.00000
  N9 N 0.33876 0.83842 0.91150 1.00000
  N10 N 0.16158 0.66124 0.58850 1.00000
  N11 N 0.83842 0.33876 0.41150 1.00000
  N12 N 0.66124 0.16158 0.08850 1.00000
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