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Zr3(NpV)4

Alexandria ALEX

Alex-ID: agm009478563 · Space group: P-1 (#2)

Basic Information

Formula
Zr3(NpV)4
Alex-ID
agm009478563
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
205.08
ų
Cell a
2.9084
Å
Cell b
5.0468
Å
Cell c
14.9365
Å
α angle
109.29
°
β angle
82.77
°
γ angle
94.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3(NpV)4
Zr
3.00 · 27.3%
Np
4.00 · 36.4%
V
4.00 · 36.4%

Energy & Stability

Energy above hull
0.3031
eV/atom
Formation energy
0.3031
eV/atom
Corrected total energy
-110.5472
eV
Raw total energy
-110.5472
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
18.7807
Total magnetisation
5.7095
μB

Additional Information

Prototype ID

A3B4C4_372_spg71

Decomposition

Zr Np V

Computed at

2024-03-08 22:50:40.864149

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: agm009478563).

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 agm009478563
data_agm009478563
_cell_length_a     2.90842
_cell_length_b     5.04677
_cell_length_c     14.93651
_cell_angle_alpha  109.29245
_cell_angle_beta   82.76771
_cell_angle_gamma  94.75781
_cell_volume       205.08210
_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 0.93279 0.53832 0.27394 1.00000
  Zr2 Zr 0.06721 0.46168 0.72606 1.00000
  Zr3 Zr 0.00000 0.00000 0.00000 1.00000
  Np1 Np 0.56581 0.57603 0.08417 1.00000
  Np2 Np 0.43419 0.42397 0.91583 1.00000
  Np3 Np 0.35129 0.86696 0.62455 1.00000
  Np4 Np 0.64871 0.13304 0.37545 1.00000
  V1 V 0.29446 0.98703 0.18548 1.00000
  V2 V 0.78652 0.26986 0.52790 1.00000
  V3 V 0.21348 0.73014 0.47210 1.00000
  V4 V 0.70554 0.01297 0.81452 1.00000
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