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Ca4NbV3N8

Alexandria ALEX

Alex-ID: agm045295300 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ca4NbV3N8
Alex-ID
agm045295300
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
182.75
ų
Cell a
6.5399
Å
Cell b
6.5399
Å
Cell c
6.5399
Å
α angle
56.71
°
β angle
56.71
°
γ angle
56.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4NbV3N8
Ca
4.00 · 25.0%
Nb
1.00 · 6.3%
V
3.00 · 18.8%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1709
eV/atom
Formation energy
-1.1926
eV/atom
Corrected total energy
-128.1357
eV
Raw total energy
-128.1357
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7477
Total magnetisation
2.7248
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Ca2VN3 NbN VN

Computed at

2024-08-14 23:33:09.187004

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: agm045295300).

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 agm045295300
data_agm045295300
_cell_length_a     6.53989
_cell_length_b     6.53989
_cell_length_c     6.53989
_cell_angle_alpha  56.70831
_cell_angle_beta   56.70831
_cell_angle_gamma  56.70831
_cell_volume       182.75293
_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 0.00000 0.00000 0.00000 1.00000
  Ca2 Ca 0.50000 0.50000 0.00000 1.00000
  Ca3 Ca 0.50000 0.00000 0.50000 1.00000
  Ca4 Ca 0.00000 0.50000 0.50000 1.00000
  Nb1 Nb 0.50000 0.50000 0.50000 1.00000
  V1 V 0.00000 0.50000 0.00000 1.00000
  V2 V 0.50000 0.00000 0.00000 1.00000
  V3 V 0.00000 0.00000 0.50000 1.00000
  N1 N 0.76851 0.26147 0.26147 1.00000
  N2 N 0.26147 0.76851 0.26147 1.00000
  N3 N 0.23393 0.23393 0.23393 1.00000
  N4 N 0.26147 0.26147 0.76851 1.00000
  N5 N 0.73853 0.73853 0.23149 1.00000
  N6 N 0.76607 0.76607 0.76607 1.00000
  N7 N 0.73853 0.23149 0.73853 1.00000
  N8 N 0.23149 0.73853 0.73853 1.00000
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