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V2ReMoN6

Alexandria ALEX

Alex-ID: agm017296710 · Space group: Cm (#8)

Basic Information

Formula
V2ReMoN6
Alex-ID
agm017296710
Elements
4
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
133.93
ų
Cell a
5.4202
Å
Cell b
5.4202
Å
Cell c
5.0866
Å
α angle
72.15
°
β angle
72.15
°
γ angle
76.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2ReMoN6
V
2.00 · 20.0%
Re
1.00 · 10.0%
Mo
1.00 · 10.0%
N
6.00 · 60.0%

Energy & Stability

Energy above hull
0.4243
eV/atom
Formation energy
-0.3165
eV/atom
Corrected total energy
-92.3963
eV
Raw total energy
-92.3963
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0419
eV
DOS at Fermi level
4.5885
Total magnetisation
0.9691
μB

Additional Information

Prototype ID

ABC2D6_300_spg1

Decomposition

Re2N3 MoN2 VN N2

Computed at

2024-10-22 17:46:05.202575

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: agm017296710).

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 agm017296710
data_agm017296710
_cell_length_a     5.42022
_cell_length_b     5.42022
_cell_length_c     5.08661
_cell_angle_alpha  72.15462
_cell_angle_beta   72.15462
_cell_angle_gamma  76.85064
_cell_volume       133.92517
_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 0.07089 0.46826 0.15055 1.00000
  V2 V 0.46826 0.07089 0.15055 1.00000
  Re1 Re 0.99921 0.99921 0.08389 1.00000
  Mo1 Mo 0.50386 0.50386 0.43626 1.00000
  N1 N 0.75658 0.75658 0.33921 1.00000
  N2 N 0.30802 0.77925 0.19864 1.00000
  N3 N 0.37432 0.37432 0.83901 1.00000
  N4 N 0.97761 0.97761 0.76082 1.00000
  N5 N 0.26190 0.26190 0.39669 1.00000
  N6 N 0.77925 0.30802 0.19864 1.00000
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