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CeNb2V5

Alexandria ALEX

Alex-ID: agm017401094 · Space group: P2/m (#10)

Basic Information

Formula
CeNb2V5
Alex-ID
agm017401094
Elements
3
Sites
16
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
253.25
ų
Cell a
4.4781
Å
Cell b
5.4309
Å
Cell c
10.5844
Å
α angle
79.67
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNb2V5
Ce
2.00 · 12.5%
Nb
4.00 · 25.0%
V
10.00 · 62.5%

Energy & Stability

Energy above hull
0.2225
eV/atom
Formation energy
0.1780
eV/atom
Corrected total energy
-140.4854
eV
Raw total energy
-140.4854
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
25.7889
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2C5_1106_spg10

Decomposition

NbV2 Ce V

Computed at

2024-10-22 04:48:57.284994

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: agm017401094).

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 agm017401094
data_agm017401094
_cell_length_a     4.47815
_cell_length_b     5.43085
_cell_length_c     10.58442
_cell_angle_alpha  79.67415
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       253.24583
_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
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Ce2 Ce 0.00000 0.00000 0.50000 1.00000
  Nb1 Nb 0.50000 0.38962 0.87216 1.00000
  Nb2 Nb 0.50000 0.61038 0.12784 1.00000
  Nb3 Nb 0.50000 0.87284 0.36990 1.00000
  Nb4 Nb 0.50000 0.12716 0.63010 1.00000
  V1 V 0.00000 0.50000 0.50000 1.00000
  V2 V 0.00000 0.50000 0.00000 1.00000
  V3 V 0.00000 0.74335 0.75011 1.00000
  V4 V 0.00000 0.25665 0.24989 1.00000
  V5 V 0.00000 0.73551 0.25300 1.00000
  V6 V 0.00000 0.26449 0.74700 1.00000
  V7 V 0.50000 0.61607 0.62608 1.00000
  V8 V 0.50000 0.38393 0.37392 1.00000
  V9 V 0.50000 0.12345 0.13033 1.00000
  V10 V 0.50000 0.87655 0.86967 1.00000
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