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NdReN3

Alexandria ALEX

Alex-ID: agm005759403 · Space group: Pnma (#62)

Basic Information

Formula
NdReN3
Alex-ID
agm005759403
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
245.18
ų
Cell a
5.5767
Å
Cell b
5.5556
Å
Cell c
7.9135
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdReN3
Nd
4.00 · 20.0%
Re
4.00 · 20.0%
N
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8844
eV/atom
Corrected total energy
-181.9986
eV
Raw total energy
-181.9986
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0260
eV
DOS at Fermi level
6.1672
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_6984_spg63

Decomposition

NdReN3

Computed at

2023-07-05 00:24:53.278273

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: agm005759403).

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 agm005759403
data_agm005759403
_cell_length_a     5.57674
_cell_length_b     5.55560
_cell_length_c     7.91349
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00001
_cell_volume       245.17677
_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
  Nd1 Nd 0.46738 0.50242 0.75000 1.00000
  Nd2 Nd 0.03262 0.00242 0.25000 1.00000
  Nd3 Nd 0.53262 0.49758 0.25000 1.00000
  Nd4 Nd 0.96738 0.99758 0.75000 1.00000
  Re1 Re 0.00000 0.50000 0.00000 1.00000
  Re2 Re 0.50000 0.00000 0.50000 1.00000
  Re3 Re 0.50000 0.00000 0.00000 1.00000
  Re4 Re 0.00000 0.50000 0.50000 1.00000
  N1 N 0.78345 0.21699 0.02986 1.00000
  N2 N 0.71655 0.71699 0.52986 1.00000
  N3 N 0.71655 0.71699 0.97014 1.00000
  N4 N 0.21655 0.78301 0.52986 1.00000
  N5 N 0.21655 0.78301 0.97014 1.00000
  N6 N 0.28345 0.28301 0.47014 1.00000
  N7 N 0.28345 0.28301 0.02986 1.00000
  N8 N 0.78345 0.21699 0.47014 1.00000
  N9 N 0.50762 0.05870 0.75000 1.00000
  N10 N 0.99238 0.55870 0.25000 1.00000
  N11 N 0.49238 0.94130 0.25000 1.00000
  N12 N 0.00762 0.44130 0.75000 1.00000
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