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Ba3V3N5

Alexandria ALEX

Alex-ID: agm005244558 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Ba3V3N5
Alex-ID
agm005244558
Elements
3
Sites
22
Space group
P-1 (#2)
Crystal system
triclinic
Volume
373.31
ų
Cell a
5.9871
Å
Cell b
7.6042
Å
Cell c
8.9439
Å
α angle
107.72
°
β angle
101.67
°
γ angle
96.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3V3N5
Ba
6.00 · 27.3%
V
6.00 · 27.3%
N
10.00 · 45.5%

Energy & Stability

Energy above hull
0.1964
eV/atom
Formation energy
-0.9824
eV/atom
Corrected total energy
-167.3853
eV
Raw total energy
-167.3853
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
14.7686
Total magnetisation
1.9932
μB

Additional Information

Prototype ID

A3B3C5_25_spg2

Decomposition

V2N Ba2VN3 Ba

Computed at

2023-05-09 03:47:00.503562

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: agm005244558).

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 agm005244558
data_agm005244558
_cell_length_a     5.98713
_cell_length_b     7.60421
_cell_length_c     8.94386
_cell_angle_alpha  107.72182
_cell_angle_beta   101.67304
_cell_angle_gamma  96.35479
_cell_volume       373.31247
_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
  Ba1 Ba 0.82088 0.43097 0.61204 1.00000
  Ba2 Ba 0.17912 0.56903 0.38796 1.00000
  Ba3 Ba 0.64876 0.85802 0.88019 1.00000
  Ba4 Ba 0.35124 0.14198 0.11981 1.00000
  Ba5 Ba 0.64676 0.67097 0.22001 1.00000
  Ba6 Ba 0.35324 0.32903 0.77999 1.00000
  V1 V 0.91593 0.31796 0.97175 1.00000
  V2 V 0.08407 0.68204 0.02825 1.00000
  V3 V 0.69237 0.98068 0.58366 1.00000
  V4 V 0.30763 0.01932 0.41634 1.00000
  V5 V 0.09937 0.89801 0.70513 1.00000
  V6 V 0.90063 0.10199 0.29487 1.00000
  N1 N 0.94596 0.11667 0.78679 1.00000
  N2 N 0.05404 0.88333 0.21321 1.00000
  N3 N 0.82458 0.75951 0.54191 1.00000
  N4 N 0.17542 0.24049 0.45809 1.00000
  N5 N 0.78869 0.52635 0.93154 1.00000
  N6 N 0.21131 0.47365 0.06846 1.00000
  N7 N 0.37452 0.94402 0.61756 1.00000
  N8 N 0.62548 0.05598 0.38244 1.00000
  N9 N 0.15308 0.78594 0.86820 1.00000
  N10 N 0.84692 0.21406 0.13180 1.00000
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