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Np2Sc3V2

Alexandria ALEX

Alex-ID: agm008970232 · Space group: C2/m (#12)

Basic Information

Formula
Np2Sc3V2
Alex-ID
agm008970232
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
141.50
ų
Cell a
5.6914
Å
Cell b
5.6914
Å
Cell c
6.1477
Å
α angle
91.33
°
β angle
91.33
°
γ angle
45.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2Sc3V2
Np
2.00 · 28.6%
Sc
3.00 · 42.9%
V
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2645
eV/atom
Formation energy
0.2645
eV/atom
Corrected total energy
-61.2619
eV
Raw total energy
-61.2619
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
11.9236
Total magnetisation
6.1073
μB

Additional Information

Prototype ID

A2B2C3_23_spg12

Decomposition

Np Sc V

Computed at

2024-03-07 21:39:48.534266

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: agm008970232).

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 agm008970232
data_agm008970232
_cell_length_a     5.69136
_cell_length_b     5.69136
_cell_length_c     6.14771
_cell_angle_alpha  91.32768
_cell_angle_beta   91.32768
_cell_angle_gamma  45.30153
_cell_volume       141.50367
_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 0.58812 0.58812 0.63724 1.00000
  Np2 Np 0.41188 0.41188 0.36276 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Sc2 Sc 0.70322 0.70322 0.16058 1.00000
  Sc3 Sc 0.29678 0.29678 0.83942 1.00000
  V1 V 0.87196 0.87196 0.54197 1.00000
  V2 V 0.12804 0.12804 0.45803 1.00000
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