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Np(Al2V)2

Alexandria ALEX

Alex-ID: agm002249074 · Space group: I4/mmm (#139)

Basic Information

Formula
Np(Al2V)2
Alex-ID
agm002249074
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
117.60
ų
Cell a
5.1122
Å
Cell b
5.4353
Å
Cell c
5.4353
Å
α angle
77.18
°
β angle
61.94
°
γ angle
61.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np(Al2V)2
Np
1.00 · 14.3%
Al
4.00 · 57.1%
V
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1495
eV/atom
Formation energy
-0.0905
eV/atom
Corrected total energy
-46.7939
eV
Raw total energy
-46.7939
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
10.4922
Total magnetisation
3.2271
μB

Additional Information

Prototype ID

AB2C4_115_spg139

Decomposition

AlV Al3V Np

Computed at

2018-12-25 07:53:15

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: agm002249074).

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 agm002249074
data_agm002249074
_cell_length_a     5.11218
_cell_length_b     5.43531
_cell_length_c     5.43531
_cell_angle_alpha  77.18487
_cell_angle_beta   61.93531
_cell_angle_gamma  61.93531
_cell_volume       117.59857
_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
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.30362 0.39266 0.99995 1.00000
  Al2 Al 0.69638 0.60734 0.00005 1.00000
  Al3 Al 0.69638 0.00005 0.60734 1.00000
  Al4 Al 0.30362 0.99995 0.39266 1.00000
  V1 V 0.75026 0.50002 0.50002 1.00000
  V2 V 0.24974 0.49998 0.49998 1.00000
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