Navigation

HEAS Data Platform · Materials Science Database

Ca3V3N5

Alexandria ALEX

Alex-ID: agm005246121 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Ca3V3N5
Alex-ID
agm005246121
Elements
3
Sites
22
Space group
P-1 (#2)
Crystal system
triclinic
Volume
302.02
ų
Cell a
5.7167
Å
Cell b
7.3381
Å
Cell c
8.2692
Å
α angle
109.79
°
β angle
105.29
°
γ angle
99.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3V3N5
Ca
6.00 · 27.3%
V
6.00 · 27.3%
N
10.00 · 45.5%

Energy & Stability

Energy above hull
0.1281
eV/atom
Formation energy
-1.1712
eV/atom
Corrected total energy
-172.0159
eV
Raw total energy
-172.0159
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0326
eV
DOS at Fermi level
7.8956
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

A3B3C5_2_spg2

Decomposition

Ca2VN3 Ca3VN3 V2N

Computed at

2023-05-09 02:53:19.766735

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: agm005246121).

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 agm005246121
data_agm005246121
_cell_length_a     5.71675
_cell_length_b     7.33813
_cell_length_c     8.26919
_cell_angle_alpha  109.79333
_cell_angle_beta   105.29417
_cell_angle_gamma  99.61665
_cell_volume       302.01788
_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 0.74272 0.42621 0.59623 1.00000
  Ca2 Ca 0.25728 0.57379 0.40377 1.00000
  Ca3 Ca 0.65535 0.84621 0.88974 1.00000
  Ca4 Ca 0.34465 0.15379 0.11026 1.00000
  Ca5 Ca 0.67651 0.68313 0.22458 1.00000
  Ca6 Ca 0.32349 0.31687 0.77542 1.00000
  V1 V 0.90174 0.31583 0.96552 1.00000
  V2 V 0.09826 0.68417 0.03448 1.00000
  V3 V 0.69816 0.98948 0.60051 1.00000
  V4 V 0.30184 0.01052 0.39949 1.00000
  V5 V 0.09239 0.86483 0.69736 1.00000
  V6 V 0.90761 0.13517 0.30264 1.00000
  N1 N 0.00418 0.09781 0.82052 1.00000
  N2 N 0.99582 0.90219 0.17948 1.00000
  N3 N 0.74642 0.72005 0.53285 1.00000
  N4 N 0.25358 0.27995 0.46715 1.00000
  N5 N 0.75274 0.51668 0.90516 1.00000
  N6 N 0.24726 0.48332 0.09484 1.00000
  N7 N 0.36584 0.93768 0.61753 1.00000
  N8 N 0.63416 0.06232 0.38247 1.00000
  N9 N 0.21356 0.75839 0.86572 1.00000
  N10 N 0.78644 0.24161 0.13428 1.00000
Get direct link