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VRhN

Alexandria ALEX

Alex-ID: agm002107936 · Space group: Amm2 (#38)

Basic Information

Formula
VRhN
Alex-ID
agm002107936
Elements
3
Sites
12
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
139.51
ų
Cell a
2.7617
Å
Cell b
9.9434
Å
Cell c
5.0805
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VRhN
V
4.00 · 33.3%
Rh
4.00 · 33.3%
N
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2511
eV/atom
Formation energy
-0.6517
eV/atom
Corrected total energy
-105.5101
eV
Raw total energy
-105.5101
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
8.2947
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC_5109_spg8

Decomposition

Rh VN

Computed at

2021-11-12 11:06:44.053017

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: agm002107936).

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 agm002107936
data_agm002107936
_cell_length_a     2.76172
_cell_length_b     9.94341
_cell_length_c     5.08046
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       139.51411
_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 0.19981 0.71673 1.00000
  V2 V 0.50000 0.80019 0.71673 1.00000
  V3 V 0.50000 0.69981 0.21673 1.00000
  V4 V 0.50000 0.30019 0.21673 1.00000
  Rh1 Rh 0.50000 0.00000 0.98249 1.00000
  Rh2 Rh 0.50000 0.50000 0.48249 1.00000
  Rh3 Rh 0.00000 0.00000 0.45123 1.00000
  Rh4 Rh 0.00000 0.50000 0.95123 1.00000
  N1 N 0.00000 0.70725 0.94010 1.00000
  N2 N 0.00000 0.29275 0.94010 1.00000
  N3 N 0.00000 0.20725 0.44010 1.00000
  N4 N 0.00000 0.79275 0.44010 1.00000
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