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CeV2N3

Alexandria ALEX

Alex-ID: agm014228686 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
CeV2N3
Alex-ID
agm014228686
Elements
3
Sites
24
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
295.43
ų
Cell a
8.4847
Å
Cell b
6.3473
Å
Cell c
5.6251
Å
α angle
77.22
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeV2N3
Ce
4.00 · 16.7%
V
8.00 · 33.3%
N
12.00 · 50.0%

Energy & Stability

Energy above hull
0.1148
eV/atom
Formation energy
-1.3499
eV/atom
Corrected total energy
-224.5120
eV
Raw total energy
-224.5120
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0149
eV
DOS at Fermi level
22.0479
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2875_spg14

Decomposition

VN CeN

Computed at

2024-10-14 22:48:49.054031

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: agm014228686).

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 agm014228686
data_agm014228686
_cell_length_a     8.48468
_cell_length_b     6.34732
_cell_length_c     5.62505
_cell_angle_alpha  77.22070
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       295.43326
_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 0.40848 0.61871 0.22038 1.00000
  Ce2 Ce 0.09152 0.61871 0.72038 1.00000
  Ce3 Ce 0.90848 0.38129 0.27962 1.00000
  Ce4 Ce 0.59152 0.38129 0.77962 1.00000
  V1 V 0.74312 0.84752 0.15261 1.00000
  V2 V 0.75688 0.84752 0.65261 1.00000
  V3 V 0.08236 0.86626 0.16323 1.00000
  V4 V 0.41764 0.86626 0.66323 1.00000
  V5 V 0.58236 0.13374 0.33677 1.00000
  V6 V 0.91764 0.13374 0.83677 1.00000
  V7 V 0.24312 0.15248 0.34739 1.00000
  V8 V 0.25688 0.15248 0.84739 1.00000
  N1 N 0.90082 0.73406 0.41564 1.00000
  N2 N 0.59918 0.73406 0.91564 1.00000
  N3 N 0.58066 0.80467 0.42498 1.00000
  N4 N 0.91934 0.80467 0.92498 1.00000
  N5 N 0.24289 0.84191 0.42869 1.00000
  N6 N 0.25711 0.84191 0.92869 1.00000
  N7 N 0.74289 0.15809 0.07131 1.00000
  N8 N 0.75711 0.15809 0.57131 1.00000
  N9 N 0.08066 0.19533 0.07502 1.00000
  N10 N 0.41934 0.19533 0.57502 1.00000
  N11 N 0.40082 0.26594 0.08436 1.00000
  N12 N 0.09918 0.26594 0.58436 1.00000
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