Navigation

HEAS Data Platform · Materials Science Database

MnV6Rh

Alexandria ALEX

Alex-ID: agm005806935 · Space group: Amm2 (#38)

Basic Information

Formula
MnV6Rh
Alex-ID
agm005806935
Elements
3
Sites
8
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
104.26
ų
Cell a
4.1707
Å
Cell b
5.1483
Å
Cell c
5.1483
Å
α angle
109.42
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnV6Rh
Mn
1.00 · 12.5%
V
6.00 · 75.0%
Rh
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0369
eV/atom
Formation energy
-0.2207
eV/atom
Corrected total energy
-72.9981
eV
Raw total energy
-72.9981
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0141
eV
DOS at Fermi level
5.0166
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_153_spg38

Decomposition

Mn2V3 V5Rh V3Rh

Computed at

2023-07-25 06:47:31.295291

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: agm005806935).

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 agm005806935
data_agm005806935
_cell_length_a     4.17072
_cell_length_b     5.14831
_cell_length_c     5.14831
_cell_angle_alpha  109.41669
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       104.25796
_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
  Mn1 Mn 0.50000 0.37672 0.62328 1.00000
  V1 V 0.00000 0.12819 0.37828 1.00000
  V2 V 0.00000 0.62172 0.87181 1.00000
  V3 V 0.00000 0.62548 0.37452 1.00000
  V4 V 0.50000 0.38433 0.13467 1.00000
  V5 V 0.50000 0.86533 0.61567 1.00000
  V6 V 0.50000 0.87296 0.12704 1.00000
  Rh1 Rh 0.00000 0.12496 0.87504 1.00000
Get direct link