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Er2VN2

Alexandria ALEX

Alex-ID: agm002290982 · Space group: C2/m (#12)

Basic Information

Formula
Er2VN2
Alex-ID
agm002290982
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
147.98
ų
Cell a
4.9230
Å
Cell b
5.8448
Å
Cell c
6.6033
Å
α angle
61.58
°
β angle
68.11
°
γ angle
65.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2VN2
N
4.00 · 40.0%
V
2.00 · 20.0%
Er
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1599
eV/atom
Formation energy
-1.4162
eV/atom
Corrected total energy
-82.4606
eV
Raw total energy
-82.4606
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
5.1831
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_245_spg12

Decomposition

V ErN

Computed at

2018-10-12 20:13:35

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: agm002290982).

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 agm002290982
data_agm002290982
_cell_length_a     4.92299
_cell_length_b     5.84480
_cell_length_c     6.60326
_cell_angle_alpha  61.58086
_cell_angle_beta   68.11370
_cell_angle_gamma  65.09120
_cell_volume       147.98153
_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
  N1 N 0.81948 0.76144 0.59974 1.00000
  N2 N 0.18052 0.23856 0.40027 1.00000
  N3 N 0.50604 0.76013 0.22772 1.00000
  N4 N 0.49396 0.23987 0.77227 1.00000
  V1 V 0.63892 0.83816 0.88420 1.00000
  V2 V 0.36108 0.16185 0.11580 1.00000
  Er1 Er 0.32274 0.73926 0.61519 1.00000
  Er2 Er 0.67726 0.26074 0.38481 1.00000
  Er3 Er 0.96893 0.28810 0.77409 1.00000
  Er4 Er 0.03107 0.71190 0.22591 1.00000
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