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CeNpVN3

Alexandria ALEX

Alex-ID: agm005040697 · Space group: P2_1/m (#11)

Basic Information

Formula
CeNpVN3
Alex-ID
agm005040697
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
178.20
ų
Cell a
3.3217
Å
Cell b
7.3057
Å
Cell c
7.4193
Å
α angle
98.21
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNpVN3
Ce
2.00 · 16.7%
Np
2.00 · 16.7%
V
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2339
eV/atom
Formation energy
-1.2441
eV/atom
Corrected total energy
-118.6301
eV
Raw total energy
-118.6301
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
18.0801
Total magnetisation
7.1549
μB

Additional Information

Prototype ID

ABCD3_393_spg11

Decomposition

NpVN2 CeN

Computed at

2022-07-07 03:23:47.984100

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: agm005040697).

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 agm005040697
data_agm005040697
_cell_length_a     3.32165
_cell_length_b     7.30574
_cell_length_c     7.41926
_cell_angle_alpha  98.20841
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       178.19984
_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
  Ce1 Ce 0.75000 0.83681 0.81626 1.00000
  Ce2 Ce 0.25000 0.16319 0.18374 1.00000
  Np1 Np 0.25000 0.63974 0.17571 1.00000
  Np2 Np 0.75000 0.36026 0.82429 1.00000
  V1 V 0.25000 0.10090 0.59041 1.00000
  V2 V 0.75000 0.89910 0.40959 1.00000
  N1 N 0.25000 0.82602 0.53181 1.00000
  N2 N 0.75000 0.87926 0.14548 1.00000
  N3 N 0.75000 0.41335 0.12609 1.00000
  N4 N 0.75000 0.17398 0.46819 1.00000
  N5 N 0.25000 0.58665 0.87391 1.00000
  N6 N 0.25000 0.12074 0.85452 1.00000
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