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Re2(NF)3

Alexandria ALEX

Alex-ID: agm079670149 · Space group: I2_13 (#199)

Basic Information

Formula
Re2(NF)3
Alex-ID
agm079670149
Elements
3
Sites
16
Space group
I2_13 (#199)
Crystal system
cubic
Volume
240.48
ų
Cell a
6.7852
Å
Cell b
6.7852
Å
Cell c
6.7852
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Re2(NF)3
Re
4.00 · 25.0%
N
6.00 · 37.5%
F
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.3745
eV/atom
Corrected total energy
-128.0230
eV
Raw total energy
-128.0230
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0396
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_1933_spg199

Decomposition

Re2(NF)3

Computed at

2025-02-05 17:38:18

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: agm079670149).

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 agm079670149
data_agm079670149
_cell_length_a     6.78522
_cell_length_b     6.78522
_cell_length_c     6.78522
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       240.47533
_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
  Re1 Re 0.50000 0.00000 0.46266 1.00000
  Re2 Re 0.03734 0.03734 0.03734 1.00000
  Re3 Re 0.00000 0.46266 0.50000 1.00000
  Re4 Re 0.46266 0.50000 0.00000 1.00000
  N1 N 0.48795 0.75000 0.23795 1.00000
  N2 N 0.01205 0.25000 0.26205 1.00000
  N3 N 0.75000 0.23795 0.48795 1.00000
  N4 N 0.25000 0.26205 0.01205 1.00000
  N5 N 0.26205 0.01205 0.25000 1.00000
  N6 N 0.23795 0.48795 0.75000 1.00000
  F1 F 0.99257 0.75000 0.74257 1.00000
  F2 F 0.50743 0.25000 0.75743 1.00000
  F3 F 0.75000 0.74257 0.99257 1.00000
  F4 F 0.25000 0.75743 0.50743 1.00000
  F5 F 0.75743 0.50743 0.25000 1.00000
  F6 F 0.74257 0.99257 0.75000 1.00000
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