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AcNb3(VN3)2

Alexandria ALEX

Alex-ID: agm040969097 · Space group: C2/m (#12)

Basic Information

Formula
AcNb3(VN3)2
Alex-ID
agm040969097
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
145.33
ų
Cell a
5.5037
Å
Cell b
5.5037
Å
Cell c
5.6160
Å
α angle
81.51
°
β angle
81.51
°
γ angle
117.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcNb3(VN3)2
Ac
1.00 · 8.3%
Nb
3.00 · 25.0%
V
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.4500
eV/atom
Formation energy
-0.8783
eV/atom
Corrected total energy
-110.8097
eV
Raw total energy
-110.8097
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
6.3989
Total magnetisation
0.5391
μB

Additional Information

Prototype ID

AB2C3D6_317_spg12

Decomposition

Nb2N NbN Ac3(NbN3)2 VN

Computed at

2024-10-15 13:05:07.429827

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: agm040969097).

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 agm040969097
data_agm040969097
_cell_length_a     5.50369
_cell_length_b     5.50369
_cell_length_c     5.61602
_cell_angle_alpha  81.50865
_cell_angle_beta   81.50865
_cell_angle_gamma  117.04290
_cell_volume       145.32983
_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
  Ac1 Ac 0.00000 0.00000 0.50000 1.00000
  Nb1 Nb 0.81861 0.18139 0.00000 1.00000
  Nb2 Nb 0.18139 0.81861 0.00000 1.00000
  Nb3 Nb 0.50000 0.50000 0.00000 1.00000
  V1 V 0.63106 0.36894 0.50000 1.00000
  V2 V 0.36894 0.63106 0.50000 1.00000
  N1 N 0.54093 0.90568 0.76155 1.00000
  N2 N 0.72408 0.72408 0.23667 1.00000
  N3 N 0.45907 0.09432 0.23845 1.00000
  N4 N 0.90568 0.54093 0.76155 1.00000
  N5 N 0.27592 0.27592 0.76333 1.00000
  N6 N 0.09432 0.45907 0.23845 1.00000
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