Navigation

HEAS Data Platform · Materials Science Database

Mn5VRu6

Alexandria ALEX

Alex-ID: agm006136366 · Space group: Cmmm (#65)

Basic Information

Formula
Mn5VRu6
Alex-ID
agm006136366
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
162.35
ų
Cell a
4.2480
Å
Cell b
6.0029
Å
Cell c
6.7119
Å
α angle
90.00
°
β angle
108.46
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn5VRu6
Ru
6.00 · 50.0%
Mn
5.00 · 41.7%
V
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0167
eV/atom
Formation energy
-0.0406
eV/atom
Corrected total energy
-111.1092
eV
Raw total energy
-111.1092
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
7.9057
Total magnetisation
16.4039
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

MnV2Ru3 Mn MnRu3

Computed at

2023-09-11 09:31:24.920465

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: agm006136366).

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 agm006136366
data_agm006136366
_cell_length_a     4.24795
_cell_length_b     6.00295
_cell_length_c     6.71190
_cell_angle_alpha  90.00001
_cell_angle_beta   108.46010
_cell_angle_gamma  90.00001
_cell_volume       162.34827
_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
  Ru1 Ru 0.83427 0.75040 0.66811 1.00000
  Ru2 Ru 0.83427 0.24960 0.66811 1.00000
  Ru3 Ru 0.50000 0.24805 1.00000 1.00000
  Ru4 Ru 0.50000 0.75195 0.00000 1.00000
  Ru5 Ru 0.16573 0.75040 0.33189 1.00000
  Ru6 Ru 0.16573 0.24960 0.33189 1.00000
  Mn1 Mn 0.66558 0.50000 0.33160 1.00000
  Mn2 Mn 0.33279 0.00000 0.66487 1.00000
  Mn3 Mn 0.00000 0.50000 0.00000 1.00000
  Mn4 Mn 0.66721 1.00000 0.33513 1.00000
  Mn5 Mn 0.33442 0.50000 0.66840 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
Get direct link