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Ac2VN4

Alexandria ALEX

Alex-ID: agm003449352 · Space group: P2_1/m (#11)

Basic Information

Formula
Ac2VN4
Alex-ID
agm003449352
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
247.03
ų
Cell a
6.0002
Å
Cell b
5.8900
Å
Cell c
7.4112
Å
α angle
90.00
°
β angle
109.41
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2VN4
Ac
4.00 · 28.6%
V
2.00 · 14.3%
N
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1354
eV/atom
Formation energy
-1.1885
eV/atom
Corrected total energy
-114.9297
eV
Raw total energy
-114.9297
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0150
eV
DOS at Fermi level
8.2511
Total magnetisation
1.8979
μB

Additional Information

Prototype ID

AB2C4_1015_spg11

Decomposition

AcN2 Ac3(VN3)2

Computed at

2022-02-18 09:00:23.093796

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: agm003449352).

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 agm003449352
data_agm003449352
_cell_length_a     6.00022
_cell_length_b     5.89004
_cell_length_c     7.41121
_cell_angle_alpha  90.00000
_cell_angle_beta   109.41173
_cell_angle_gamma  90.00000
_cell_volume       247.03458
_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 0.69607 0.75000 0.02709 1.00000
  Ac2 Ac 0.30393 0.25000 0.97291 1.00000
  Ac3 Ac 0.21616 0.25000 0.43739 1.00000
  Ac4 Ac 0.78384 0.75000 0.56261 1.00000
  V1 V 0.25924 0.75000 0.20632 1.00000
  V2 V 0.74076 0.25000 0.79368 1.00000
  N1 N 0.45519 0.50966 0.26580 1.00000
  N2 N 0.10032 0.75000 0.95188 1.00000
  N3 N 0.89968 0.25000 0.04812 1.00000
  N4 N 0.45519 0.99034 0.26580 1.00000
  N5 N 0.95327 0.25000 0.66464 1.00000
  N6 N 0.54481 0.00966 0.73420 1.00000
  N7 N 0.54481 0.49034 0.73420 1.00000
  N8 N 0.04673 0.75000 0.33536 1.00000
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