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HEAS Data Platform · Materials Science Database

VCr2HN3

Alexandria ALEX

Alex-ID: agm006737331 · Space group: Immm (#71)

Basic Information

Formula
VCr2HN3
Alex-ID
agm006737331
Elements
4
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
65.81
ų
Cell a
3.2209
Å
Cell b
3.8453
Å
Cell c
5.8754
Å
α angle
109.10
°
β angle
105.91
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VCr2HN3
Cr
2.00 · 28.6%
N
3.00 · 42.9%
H
1.00 · 14.3%
V
1.00 · 14.3%

Energy & Stability

Energy above hull
0.7178
eV/atom
Formation energy
-0.1226
eV/atom
Corrected total energy
-56.3207
eV
Raw total energy
-56.3207
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0089
eV
DOS at Fermi level
3.8994
Total magnetisation
5.9241
μB

Additional Information

Prototype ID

ABC2D3_2_spg71

Decomposition

Cr2N CrN VN H3N

Computed at

2024-01-03 00:32:15.471324

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: agm006737331).

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 agm006737331
data_agm006737331
_cell_length_a     3.22091
_cell_length_b     3.84527
_cell_length_c     5.87537
_cell_angle_alpha  109.10110
_cell_angle_beta   105.90852
_cell_angle_gamma  90.00000
_cell_volume       65.80517
_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
  Cr1 Cr 0.64677 0.64676 0.29353 1.00000
  Cr2 Cr 0.35323 0.35324 0.70647 1.00000
  N1 N 0.00000 0.50000 0.00000 1.00000
  N2 N 0.17980 0.17980 0.35961 1.00000
  N3 N 0.82020 0.82020 0.64039 1.00000
  H1 H 0.50000 0.00000 0.00000 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
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