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VCrHN2

Alexandria ALEX

Alex-ID: agm007206830 · Space group: P4/nmm (#129)

Basic Information

Formula
VCrHN2
Alex-ID
agm007206830
Elements
4
Sites
10
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
79.28
ų
Cell a
2.7282
Å
Cell b
2.7282
Å
Cell c
10.6513
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VCrHN2
V
2.00 · 20.0%
Cr
2.00 · 20.0%
H
2.00 · 20.0%
N
4.00 · 40.0%

Energy & Stability

Energy above hull
0.3521
eV/atom
Formation energy
-0.5366
eV/atom
Corrected total energy
-81.1392
eV
Raw total energy
-81.1392
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
6.9986
Total magnetisation
3.4523
μB

Additional Information

Prototype ID

ABCD2_1593_spg129

Decomposition

Cr2N CrN VN H3N

Computed at

2024-01-28 19:05:44.158387

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: agm007206830).

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 agm007206830
data_agm007206830
_cell_length_a     2.72819
_cell_length_b     2.72819
_cell_length_c     10.65130
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       79.27777
_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
  V1 V 0.50000 0.00000 0.62334 1.00000
  V2 V 0.00000 0.50000 0.37666 1.00000
  Cr1 Cr 0.50000 0.00000 0.11920 1.00000
  Cr2 Cr 0.00000 0.50000 0.88080 1.00000
  H1 H 0.00000 0.00000 0.50000 1.00000
  H2 H 0.50000 0.50000 0.50000 1.00000
  N1 N 0.00000 0.50000 0.69401 1.00000
  N2 N 0.00000 0.50000 0.08284 1.00000
  N3 N 0.50000 0.00000 0.91716 1.00000
  N4 N 0.50000 0.00000 0.30599 1.00000
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