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Nb2VReN5

Alexandria ALEX

Alex-ID: agm056156544 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Nb2VReN5
Alex-ID
agm056156544
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
194.60
ų
Cell a
6.2670
Å
Cell b
6.2670
Å
Cell c
10.7051
Å
α angle
90.00
°
β angle
90.00
°
γ angle
152.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2VReN5
Nb
4.00 · 22.2%
V
2.00 · 11.1%
Re
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1997
eV/atom
Formation energy
-0.7452
eV/atom
Corrected total energy
-176.3508
eV
Raw total energy
-176.3508
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3363
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_78_spg36

Decomposition

Re2N3 Nb5N6 N2 VN

Computed at

2024-10-15 00:29:33.740887

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: agm056156544).

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 agm056156544
data_agm056156544
_cell_length_a     6.26701
_cell_length_b     6.26701
_cell_length_c     10.70507
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  152.42936
_cell_volume       194.60028
_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
  Nb1 Nb 0.14779 0.85221 0.23360 1.00000
  Nb2 Nb 0.91631 0.08369 0.33420 1.00000
  Nb3 Nb 0.85221 0.14779 0.73360 1.00000
  Nb4 Nb 0.08369 0.91631 0.83420 1.00000
  V1 V 0.23837 0.76163 0.48648 1.00000
  V2 V 0.76163 0.23837 0.98648 1.00000
  Re1 Re 0.43391 0.56609 0.05763 1.00000
  Re2 Re 0.56609 0.43391 0.55763 1.00000
  N1 N 0.59438 0.40562 0.97025 1.00000
  N2 N 0.27001 0.72999 0.10755 1.00000
  N3 N 0.51324 0.48676 0.22886 1.00000
  N4 N 0.74997 0.25003 0.32898 1.00000
  N5 N 0.08688 0.91312 0.42852 1.00000
  N6 N 0.40562 0.59438 0.47025 1.00000
  N7 N 0.72999 0.27001 0.60755 1.00000
  N8 N 0.48676 0.51324 0.72886 1.00000
  N9 N 0.25003 0.74997 0.82898 1.00000
  N10 N 0.91312 0.08688 0.92852 1.00000
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