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La2NpVN5

Alexandria ALEX

Alex-ID: agm005164129 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
La2NpVN5
Alex-ID
agm005164129
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
261.04
ų
Cell a
3.5089
Å
Cell b
7.2011
Å
Cell c
10.6520
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2NpVN5
La
4.00 · 22.2%
Np
2.00 · 11.1%
V
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0704
eV/atom
Formation energy
-1.4354
eV/atom
Corrected total energy
-169.1911
eV
Raw total energy
-169.1911
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0100
eV
DOS at Fermi level
12.6271
Total magnetisation
5.9401
μB

Additional Information

Prototype ID

ABC2D5_216_spg36

Decomposition

La2NpN4 VN

Computed at

2023-01-17 02:32:10.759476

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: agm005164129).

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 agm005164129
data_agm005164129
_cell_length_a     3.50891
_cell_length_b     7.20109
_cell_length_c     10.65197
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.10131
_cell_volume       261.04287
_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
  La1 La 0.85971 0.71942 0.79959 1.00000
  La2 La 0.10747 0.21494 0.69061 1.00000
  La3 La 0.14029 0.28058 0.29959 1.00000
  La4 La 0.89253 0.78506 0.19061 1.00000
  Np1 Np 0.79344 0.58688 0.50931 1.00000
  Np2 Np 0.20656 0.41312 0.00931 1.00000
  V1 V 0.50881 0.01763 0.96341 1.00000
  V2 V 0.49119 0.98237 0.46341 1.00000
  N1 N 0.37500 0.74999 0.00649 1.00000
  N2 N 0.68940 0.37880 0.88574 1.00000
  N3 N 0.49195 0.98390 0.79729 1.00000
  N4 N 0.28214 0.56428 0.64220 1.00000
  N5 N 0.95875 0.91751 0.52932 1.00000
  N6 N 0.62500 0.25001 0.50649 1.00000
  N7 N 0.31060 0.62120 0.38574 1.00000
  N8 N 0.50805 0.01610 0.29729 1.00000
  N9 N 0.71786 0.43572 0.14220 1.00000
  N10 N 0.04125 0.08249 0.02932 1.00000
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