Navigation

HEAS Data Platform · Materials Science Database

Ce2VMoN5

Alexandria ALEX

Alex-ID: agm005163341 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Ce2VMoN5
Alex-ID
agm005163341
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
218.49
ų
Cell a
3.3034
Å
Cell b
6.7885
Å
Cell c
10.0449
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2VMoN5
Ce
4.00 · 22.2%
V
2.00 · 11.1%
Mo
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0564
eV/atom
Formation energy
-1.3180
eV/atom
Corrected total energy
-166.8836
eV
Raw total energy
-166.8836
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0652
eV
DOS at Fermi level
10.2130
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_216_spg36

Decomposition

CeMoN2 Ce3MoN6 VN

Computed at

2023-01-17 00:51:14.942081

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: agm005163341).

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 agm005163341
data_agm005163341
_cell_length_a     3.30336
_cell_length_b     6.78851
_cell_length_c     10.04486
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.08170
_cell_volume       218.48599
_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 0.85532 0.71064 0.80144 1.00000
  Ce2 Ce 0.11189 0.22379 0.68371 1.00000
  Ce3 Ce 0.14468 0.28936 0.30144 1.00000
  Ce4 Ce 0.88811 0.77621 0.18371 1.00000
  V1 V 0.53869 0.07739 0.96097 1.00000
  V2 V 0.46131 0.92261 0.46097 1.00000
  Mo1 Mo 0.79145 0.58290 0.50911 1.00000
  Mo2 Mo 0.20855 0.41710 0.00911 1.00000
  N1 N 0.36778 0.73557 0.00414 1.00000
  N2 N 0.68056 0.36113 0.87232 1.00000
  N3 N 0.49269 0.98539 0.78856 1.00000
  N4 N 0.28412 0.56824 0.65158 1.00000
  N5 N 0.95043 0.90087 0.55214 1.00000
  N6 N 0.63222 0.26443 0.50414 1.00000
  N7 N 0.31944 0.63887 0.37232 1.00000
  N8 N 0.50731 0.01461 0.28856 1.00000
  N9 N 0.71588 0.43176 0.15158 1.00000
  N10 N 0.04957 0.09913 0.05214 1.00000
Get direct link