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UNb2VC4

Alexandria ALEX

Alex-ID: agm004780982 · Space group: Cmcm (#63)

Basic Information

Formula
UNb2VC4
Alex-ID
agm004780982
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
198.04
ų
Cell a
3.2127
Å
Cell b
5.8160
Å
Cell c
11.0279
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UNb2VC4
U
2.00 · 12.5%
Nb
4.00 · 25.0%
V
2.00 · 12.5%
C
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1911
eV/atom
Formation energy
-0.2921
eV/atom
Corrected total energy
-159.5575
eV
Raw total energy
-159.5574
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0148
eV
DOS at Fermi level
10.7691
Total magnetisation
2.6427
μB

Additional Information

Prototype ID

ABC2D4_403_spg63

Decomposition

V6C5 UNbC2 Nb6C5 C

Computed at

2022-07-13 11:29:29.247081

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: agm004780982).

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 agm004780982
data_agm004780982
_cell_length_a     3.21266
_cell_length_b     5.81598
_cell_length_c     11.02787
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.03311
_cell_volume       198.03809
_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
  U1 U 0.11274 0.22549 0.75000 1.00000
  U2 U 0.88726 0.77451 0.25000 1.00000
  Nb1 Nb 0.37061 0.74121 0.54005 1.00000
  Nb2 Nb 0.62939 0.25879 0.04005 1.00000
  Nb3 Nb 0.62939 0.25879 0.45995 1.00000
  Nb4 Nb 0.37061 0.74121 0.95995 1.00000
  V1 V 0.84659 0.69319 0.75000 1.00000
  V2 V 0.15341 0.30681 0.25000 1.00000
  C1 C 0.26522 0.53044 0.11881 1.00000
  C2 C 0.73478 0.46956 0.61881 1.00000
  C3 C 0.73478 0.46956 0.88119 1.00000
  C4 C 0.26522 0.53044 0.38119 1.00000
  C5 C 0.00000 0.00000 0.50000 1.00000
  C6 C 0.00000 0.00000 0.00000 1.00000
  C7 C 0.45142 0.90284 0.75000 1.00000
  C8 C 0.54858 0.09716 0.25000 1.00000
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