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Ca2VN2

Alexandria ALEX

Alex-ID: agm005507730 · Space group: C2/m (#12)

Basic Information

Formula
Ca2VN2
Alex-ID
agm005507730
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
162.67
ų
Cell a
5.9932
Å
Cell b
5.9932
Å
Cell c
6.6128
Å
α angle
65.54
°
β angle
65.54
°
γ angle
50.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2VN2
Ca
4.00 · 40.0%
V
2.00 · 20.0%
N
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1072
eV/atom
Formation energy
-1.0546
eV/atom
Corrected total energy
-68.6016
eV
Raw total energy
-68.6016
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0291
eV
DOS at Fermi level
5.1210
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

AB2C2_245_spg12

Decomposition

Ca3VN3 V2N Ca

Computed at

2023-03-20 11:33:40.526005

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: agm005507730).

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 agm005507730
data_agm005507730
_cell_length_a     5.99317
_cell_length_b     5.99317
_cell_length_c     6.61284
_cell_angle_alpha  65.54245
_cell_angle_beta   65.54245
_cell_angle_gamma  50.37135
_cell_volume       162.66809
_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
  Ca1 Ca 0.67962 0.67962 0.38113 1.00000
  Ca2 Ca 0.32038 0.32038 0.61887 1.00000
  Ca3 Ca 0.02656 0.02656 0.23393 1.00000
  Ca4 Ca 0.97344 0.97344 0.76607 1.00000
  V1 V 0.36224 0.36224 0.12682 1.00000
  V2 V 0.63776 0.63776 0.87318 1.00000
  N1 N 0.19259 0.19259 0.37284 1.00000
  N2 N 0.80741 0.80741 0.62716 1.00000
  N3 N 0.49598 0.49598 0.79107 1.00000
  N4 N 0.50402 0.50402 0.20893 1.00000
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