Navigation

HEAS Data Platform · Materials Science Database

MnV6Re5

Alexandria ALEX

Alex-ID: agm006115067 · Space group: Immm (#71)

Basic Information

Formula
MnV6Re5
Alex-ID
agm006115067
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
164.93
ų
Cell a
4.2711
Å
Cell b
6.0428
Å
Cell c
7.3840
Å
α angle
114.15
°
β angle
106.81
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnV6Re5
Re
5.00 · 41.7%
Mn
1.00 · 8.3%
V
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0147
eV/atom
Formation energy
-0.3217
eV/atom
Corrected total energy
-129.9817
eV
Raw total energy
-129.9817
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
6.9028
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

MnV VRe

Computed at

2023-09-11 07:32:35.983305

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: agm006115067).

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 agm006115067
data_agm006115067
_cell_length_a     4.27112
_cell_length_b     6.04282
_cell_length_c     7.38400
_cell_angle_alpha  114.15337
_cell_angle_beta   106.81073
_cell_angle_gamma  90.00048
_cell_volume       164.92711
_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
  Re1 Re 0.66546 0.16546 0.33092 1.00000
  Re2 Re 0.33361 0.33361 0.66722 1.00000
  Re3 Re 0.00000 0.50000 0.00000 1.00000
  Re4 Re 0.66639 0.66639 0.33278 1.00000
  Re5 Re 0.33454 0.83454 0.66908 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  V1 V 0.83515 0.58754 0.67025 1.00000
  V2 V 0.83510 0.08270 0.67025 1.00000
  V3 V 0.50006 0.75460 1.00000 1.00000
  V4 V 0.49994 0.24540 0.00000 1.00000
  V5 V 0.16490 0.91730 0.32975 1.00000
  V6 V 0.16485 0.41246 0.32975 1.00000
Get direct link