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Zr2Np2V5

Alexandria ALEX

Alex-ID: agm009795121 · Space group: C2/m (#12)

Basic Information

Formula
Zr2Np2V5
Alex-ID
agm009795121
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
149.91
ų
Cell a
4.3592
Å
Cell b
5.4210
Å
Cell c
7.3364
Å
α angle
113.90
°
β angle
107.29
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Np2V5
Zr
2.00 · 22.2%
Np
2.00 · 22.2%
V
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2129
eV/atom
Formation energy
0.2129
eV/atom
Corrected total energy
-86.6546
eV
Raw total energy
-86.6546
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0081
eV
DOS at Fermi level
14.2116
Total magnetisation
0.8001
μB

Additional Information

Prototype ID

A2B2C5_296_spg12

Decomposition

Zr Np V

Computed at

2024-04-06 15:03:13

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: agm009795121).

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 agm009795121
data_agm009795121
_cell_length_a     4.35917
_cell_length_b     5.42104
_cell_length_c     7.33640
_cell_angle_alpha  113.89941
_cell_angle_beta   107.28834
_cell_angle_gamma  89.97364
_cell_volume       149.90704
_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
  Zr1 Zr 0.75903 0.99303 0.42462 1.00000
  Zr2 Zr 0.42141 0.97384 0.75047 1.00000
  Np1 Np 0.63840 0.34294 0.18594 1.00000
  Np2 Np 0.54199 0.62396 0.98914 1.00000
  V1 V 0.85642 0.60922 0.61999 1.00000
  V2 V 0.32411 0.35774 0.55524 1.00000
  V3 V 0.98252 0.37158 0.87340 1.00000
  V4 V 0.19795 0.59527 0.30175 1.00000
  V5 V 0.09021 0.98328 0.08750 1.00000
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