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Nb2VCrC4

Alexandria ALEX

Alex-ID: agm048028958 · Space group: Imma (#74)

Basic Information

Formula
Nb2VCrC4
Alex-ID
agm048028958
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
163.34
ų
Cell a
6.1335
Å
Cell b
6.1335
Å
Cell c
6.1335
Å
α angle
119.39
°
β angle
120.45
°
γ angle
90.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2VCrC4
Nb
4.00 · 25.0%
V
2.00 · 12.5%
Cr
2.00 · 12.5%
C
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1705
eV/atom
Formation energy
-0.2399
eV/atom
Corrected total energy
-155.3926
eV
Raw total energy
-155.3926
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
7.5517
Total magnetisation
2.5820
μB

Additional Information

Prototype ID

ABC2D4_272_spg15

Decomposition

Nb6C5 V6C5 C Cr3C2

Computed at

2024-10-15 09:28:55.857635

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: agm048028958).

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 agm048028958
data_agm048028958
_cell_length_a     6.13354
_cell_length_b     6.13354
_cell_length_c     6.13354
_cell_angle_alpha  119.38872
_cell_angle_beta   120.44996
_cell_angle_gamma  90.14221
_cell_volume       163.34281
_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 0.00000 0.50000 0.00000 1.00000
  Nb2 Nb 0.00000 0.00000 0.50000 1.00000
  Nb3 Nb 0.00000 0.50000 0.50000 1.00000
  Nb4 Nb 0.50000 0.50000 0.00000 1.00000
  V1 V 0.50000 0.00000 0.50000 1.00000
  V2 V 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.50000 0.00000 0.00000 1.00000
  Cr2 Cr 0.50000 0.50000 0.50000 1.00000
  C1 C 0.74302 0.75582 0.98720 1.00000
  C2 C 0.26862 0.75582 0.51280 1.00000
  C3 C 0.73138 0.24418 0.48720 1.00000
  C4 C 0.25698 0.24418 0.01280 1.00000
  C5 C 0.74413 0.23245 0.98832 1.00000
  C6 C 0.74413 0.75581 0.51168 1.00000
  C7 C 0.25587 0.24419 0.48832 1.00000
  C8 C 0.25587 0.76755 0.01168 1.00000
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