Navigation

HEAS Data Platform · Materials Science Database

Ca5(VN3)2

Alexandria ALEX

Alex-ID: agm005658941 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Ca5(VN3)2
Alex-ID
agm005658941
Elements
3
Sites
26
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
373.91
ų
Cell a
3.3383
Å
Cell b
9.8098
Å
Cell c
11.4177
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca5(VN3)2
Ca
10.00 · 38.5%
V
4.00 · 15.4%
N
12.00 · 46.2%

Energy & Stability

Energy above hull
0.2088
eV/atom
Formation energy
-1.0881
eV/atom
Corrected total energy
-180.2161
eV
Raw total energy
-180.2161
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0094
eV
DOS at Fermi level
11.7494
Total magnetisation
0.0104
μB

Additional Information

Prototype ID

A2B5C6_72_spg55

Decomposition

Ca2VN3 Ca3VN3

Computed at

2023-06-20 07:53:17.408019

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: agm005658941).

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 agm005658941
data_agm005658941
_cell_length_a     3.33833
_cell_length_b     9.80976
_cell_length_c     11.41771
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       373.90963
_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 0.50000 0.32790 0.49538 1.00000
  Ca2 Ca 0.50000 0.67210 0.50462 1.00000
  Ca3 Ca 0.50000 0.82790 0.00462 1.00000
  Ca4 Ca 0.50000 0.17210 0.99538 1.00000
  Ca5 Ca 0.50000 0.55483 0.24942 1.00000
  Ca6 Ca 0.50000 0.44517 0.75058 1.00000
  Ca7 Ca 0.50000 0.05483 0.25058 1.00000
  Ca8 Ca 0.50000 0.94517 0.74942 1.00000
  Ca9 Ca 0.50000 0.50000 0.00000 1.00000
  Ca10 Ca 0.50000 0.00000 0.50000 1.00000
  V1 V 0.00000 0.30302 0.27861 1.00000
  V2 V 0.00000 0.69698 0.72139 1.00000
  V3 V 0.00000 0.80302 0.22139 1.00000
  V4 V 0.00000 0.19698 0.77861 1.00000
  N1 N 0.00000 0.15758 0.38899 1.00000
  N2 N 0.00000 0.84242 0.61101 1.00000
  N3 N 0.00000 0.65758 0.11101 1.00000
  N4 N 0.00000 0.34242 0.88899 1.00000
  N5 N 0.50000 0.30174 0.19255 1.00000
  N6 N 0.50000 0.69826 0.80745 1.00000
  N7 N 0.50000 0.80174 0.30745 1.00000
  N8 N 0.50000 0.19826 0.69255 1.00000
  N9 N 0.00000 0.45314 0.37087 1.00000
  N10 N 0.00000 0.54686 0.62913 1.00000
  N11 N 0.00000 0.95314 0.12913 1.00000
  N12 N 0.00000 0.04686 0.87087 1.00000
Get direct link