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Ca2VN3

Alexandria ALEX

Alex-ID: agm005248995 · Space group: Amm2 (#38)

Basic Information

Formula
Ca2VN3
Alex-ID
agm005248995
Elements
3
Sites
12
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
219.88
ų
Cell a
6.8149
Å
Cell b
6.8149
Å
Cell c
4.9757
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2VN3
Ca
4.00 · 33.3%
V
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.7126
eV/atom
Formation energy
-0.6673
eV/atom
Corrected total energy
-81.9673
eV
Raw total energy
-81.9673
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
3.8910
Total magnetisation
1.0692
μB

Additional Information

Prototype ID

AB2C3_798_spg38

Decomposition

Ca2VN3

Computed at

2023-05-05 07:26:51.306403

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: agm005248995).

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 agm005248995
data_agm005248995
_cell_length_a     6.81493
_cell_length_b     6.81493
_cell_length_c     4.97570
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.92136
_cell_volume       219.87568
_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 0.38393 0.19826 0.50000 1.00000
  Ca2 Ca 0.09463 0.90537 0.00000 1.00000
  Ca3 Ca 0.89141 0.10859 0.50000 1.00000
  Ca4 Ca 0.80174 0.61607 0.50000 1.00000
  V1 V 0.71742 0.28258 0.00000 1.00000
  V2 V 0.30100 0.69900 0.50000 1.00000
  N1 N 0.19290 0.43500 0.50000 1.00000
  N2 N 0.83075 0.55432 0.00000 1.00000
  N3 N 0.12725 0.87275 0.50000 1.00000
  N4 N 0.87839 0.12161 0.00000 1.00000
  N5 N 0.56500 0.80710 0.50000 1.00000
  N6 N 0.44568 0.16925 0.00000 1.00000
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