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Nb2V3Cr

Alexandria ALEX

Alex-ID: agm031380902 · Space group: Amm2 (#38)

Basic Information

Formula
Nb2V3Cr
Alex-ID
agm031380902
Elements
3
Sites
12
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
179.65
ų
Cell a
5.0596
Å
Cell b
5.0596
Å
Cell c
8.1254
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2V3Cr
Nb
4.00 · 33.3%
V
6.00 · 50.0%
Cr
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0210
eV/atom
Formation energy
-0.0786
eV/atom
Corrected total energy
-115.1805
eV
Raw total energy
-115.1805
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
8.8795
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C3_6268_spg38

Decomposition

Nb2V3Cr

Computed at

2024-12-24 00:31:10

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: agm031380902).

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 agm031380902
data_agm031380902
_cell_length_a     5.05962
_cell_length_b     5.05962
_cell_length_c     8.12536
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.26586
_cell_volume       179.65468
_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 0.66722 0.33278 0.68555 1.00000
  Nb2 Nb 0.33427 0.66573 0.80776 1.00000
  Nb3 Nb 0.33427 0.66573 0.19224 1.00000
  Nb4 Nb 0.66722 0.33278 0.31445 1.00000
  V1 V 0.17171 0.82829 0.50000 1.00000
  V2 V 0.33675 0.16762 0.00000 1.00000
  V3 V 0.83238 0.66325 0.00000 1.00000
  V4 V 0.83133 0.16867 0.00000 1.00000
  V5 V 0.99824 0.00176 0.25480 1.00000
  V6 V 0.99824 0.00176 0.74520 1.00000
  Cr1 Cr 0.66224 0.82879 0.50000 1.00000
  Cr2 Cr 0.17121 0.33776 0.50000 1.00000
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