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Er2V2N5

Alexandria ALEX

Alex-ID: agm009778418 · Space group: Ima2 (#46)

Basic Information

Formula
Er2V2N5
Alex-ID
agm009778418
Elements
3
Sites
18
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
218.73
ų
Cell a
8.2975
Å
Cell b
8.2975
Å
Cell c
8.2975
Å
α angle
142.65
°
β angle
140.52
°
γ angle
55.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2V2N5
Er
4.00 · 22.2%
V
4.00 · 22.2%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0181
eV/atom
Formation energy
-1.4597
eV/atom
Corrected total energy
-160.5260
eV
Raw total energy
-160.5260
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
5.1067
Total magnetisation
0.7994
μB

Additional Information

Prototype ID

A2B2C5_1_spg46

Decomposition

ErN6 VN ErN

Computed at

2024-04-07 19:42:42

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: agm009778418).

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 agm009778418
data_agm009778418
_cell_length_a     8.29751
_cell_length_b     8.29751
_cell_length_c     8.29751
_cell_angle_alpha  142.65417
_cell_angle_beta   140.51643
_cell_angle_gamma  55.47294
_cell_volume       218.72842
_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
  Er1 Er 0.92182 0.38469 0.52010 1.00000
  Er2 Er 0.07818 0.59828 0.46288 1.00000
  Er3 Er 0.36459 0.88469 0.46288 1.00000
  Er4 Er 0.63541 0.09828 0.52010 1.00000
  V1 V 0.00000 0.98600 0.98600 1.00000
  V2 V 0.50000 0.48600 0.98600 1.00000
  V3 V 0.67264 0.79212 0.96476 1.00000
  V4 V 0.32736 0.29212 0.11948 1.00000
  N1 N 0.26495 0.75474 0.99612 1.00000
  N2 N 0.73505 0.73117 0.48979 1.00000
  N3 N 0.25862 0.25474 0.48979 1.00000
  N4 N 0.74138 0.23117 0.99612 1.00000
  N5 N 0.92468 0.82815 0.04320 1.00000
  N6 N 0.07532 0.11852 0.90347 1.00000
  N7 N 0.28496 0.32815 0.90347 1.00000
  N8 N 0.71504 0.61852 0.04320 1.00000
  N9 N 0.62819 0.14234 0.27053 1.00000
  N10 N 0.37181 0.64234 0.51415 1.00000
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