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V4Fe(ReN4)3

Alexandria ALEX

Alex-ID: agm044447806 · Space group: P1 (#1)

Basic Information

Formula
V4Fe(ReN4)3
Alex-ID
agm044447806
Elements
4
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
224.75
ų
Cell a
5.0413
Å
Cell b
5.0800
Å
Cell c
9.2670
Å
α angle
96.80
°
β angle
96.21
°
γ angle
105.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V4Fe(ReN4)3
V
4.00 · 20.0%
Fe
1.00 · 5.0%
Re
3.00 · 15.0%
N
12.00 · 60.0%

Energy & Stability

Energy above hull
0.2207
eV/atom
Formation energy
-0.4073
eV/atom
Corrected total energy
-185.8561
eV
Raw total energy
-185.8561
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0944
eV
DOS at Fermi level
5.7457
Total magnetisation
0.7401
μB

Additional Information

Prototype ID

AB3C4D12_416_spg1

Decomposition

Re2N3 FeN VN N2

Computed at

2024-10-15 14:22:17.256312

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: agm044447806).

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 agm044447806
data_agm044447806
_cell_length_a     5.04134
_cell_length_b     5.07996
_cell_length_c     9.26697
_cell_angle_alpha  96.79785
_cell_angle_beta   96.21181
_cell_angle_gamma  105.41712
_cell_volume       224.74572
_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
  V1 V 0.98717 0.48096 0.95130 1.00000
  V2 V 0.98490 0.00414 0.49919 1.00000
  V3 V 0.54232 0.04748 0.96792 1.00000
  V4 V 0.50409 0.48283 0.50774 1.00000
  Fe1 Fe 0.12268 0.08148 0.11767 1.00000
  Re1 Re 0.44489 0.94231 0.68820 1.00000
  Re2 Re 0.92716 0.41551 0.36745 1.00000
  Re3 Re 0.55416 0.61792 0.11922 1.00000
  N1 N 0.27613 0.22835 0.62636 1.00000
  N2 N 0.09626 0.11873 0.31990 1.00000
  N3 N 0.73584 0.77484 0.62694 1.00000
  N4 N 0.62657 0.59661 0.32661 1.00000
  N5 N 0.26268 0.76980 0.83223 1.00000
  N6 N 0.84816 0.34444 0.12994 1.00000
  N7 N 0.73999 0.23410 0.81895 1.00000
  N8 N 0.33263 0.84997 0.13027 1.00000
  N9 N 0.71013 0.20719 0.49301 1.00000
  N10 N 0.80901 0.80063 0.99816 1.00000
  N11 N 0.19533 0.69067 0.49357 1.00000
  N12 N 0.29976 0.31205 0.98539 1.00000
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