Navigation

HEAS Data Platform · Materials Science Database

Ce(VN2)2

Alexandria ALEX

Alex-ID: agm044906584 · Space group: I4_1/amd (#141)

Basic Information

Formula
Ce(VN2)2
Alex-ID
agm044906584
Elements
3
Sites
14
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
157.71
ų
Cell a
5.8955
Å
Cell b
5.8955
Å
Cell c
5.8955
Å
α angle
109.93
°
β angle
109.93
°
γ angle
108.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(VN2)2
Ce
2.00 · 14.3%
V
4.00 · 28.6%
N
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1954
eV/atom
Formation energy
-1.1412
eV/atom
Corrected total energy
-127.9391
eV
Raw total energy
-127.9391
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0240
eV
DOS at Fermi level
6.2466
Total magnetisation
1.6515
μB

Additional Information

Prototype ID

AB2C4_39_spg122

Decomposition

Ce3(VN3)2 VN N2

Computed at

2024-08-14 14:46:09.597415

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: agm044906584).

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 agm044906584
data_agm044906584
_cell_length_a     5.89554
_cell_length_b     5.89554
_cell_length_c     5.89554
_cell_angle_alpha  109.93269
_cell_angle_beta   109.93269
_cell_angle_gamma  108.55216
_cell_volume       157.71219
_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 0.25000 0.75000 0.50000 1.00000
  Ce2 Ce 0.00000 0.00000 0.00000 1.00000
  V1 V 0.62500 0.87500 0.25000 1.00000
  V2 V 0.62500 0.37500 0.25000 1.00000
  V3 V 0.62500 0.37500 0.75000 1.00000
  V4 V 0.12500 0.37500 0.75000 1.00000
  N1 N 0.90454 0.58404 0.67950 1.00000
  N2 N 0.34546 0.16596 0.82050 1.00000
  N3 N 0.77496 0.09546 0.67950 1.00000
  N4 N 0.90454 0.22504 0.32050 1.00000
  N5 N 0.41596 0.09546 0.32050 1.00000
  N6 N 0.47504 0.65454 0.82050 1.00000
  N7 N 0.34546 0.52496 0.17950 1.00000
  N8 N 0.83404 0.65454 0.17950 1.00000
Get direct link