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CeV2(MoN2)3

Alexandria ALEX

Alex-ID: agm043370253 · Space group: C2/m (#12)

Basic Information

Formula
CeV2(MoN2)3
Alex-ID
agm043370253
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
127.96
ų
Cell a
5.4008
Å
Cell b
5.4008
Å
Cell c
5.4263
Å
α angle
80.33
°
β angle
80.33
°
γ angle
120.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeV2(MoN2)3
Ce
1.00 · 8.3%
V
2.00 · 16.7%
Mo
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2877
eV/atom
Formation energy
-0.7839
eV/atom
Corrected total energy
-113.7857
eV
Raw total energy
-113.7857
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
8.4063
Total magnetisation
3.0893
μB

Additional Information

Prototype ID

AB2C3D6_42_spg12

Decomposition

CeMoN2 VN MoN

Computed at

2024-08-14 21:57:59.505200

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: agm043370253).

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 agm043370253
data_agm043370253
_cell_length_a     5.40084
_cell_length_b     5.40084
_cell_length_c     5.42632
_cell_angle_alpha  80.32812
_cell_angle_beta   80.32812
_cell_angle_gamma  120.72960
_cell_volume       127.96250
_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 0.00000 0.00000 0.50000 1.00000
  V1 V 0.67116 0.32884 0.50000 1.00000
  V2 V 0.32884 0.67116 0.50000 1.00000
  Mo1 Mo 0.85213 0.14787 0.00000 1.00000
  Mo2 Mo 0.14787 0.85213 0.00000 1.00000
  Mo3 Mo 0.50000 0.50000 0.00000 1.00000
  N1 N 0.54691 0.91491 0.76441 1.00000
  N2 N 0.70757 0.70757 0.26796 1.00000
  N3 N 0.45309 0.08509 0.23559 1.00000
  N4 N 0.91491 0.54691 0.76441 1.00000
  N5 N 0.29243 0.29243 0.73204 1.00000
  N6 N 0.08509 0.45309 0.23559 1.00000
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