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Mn2VRu

Alexandria ALEX

Alex-ID: agm002901643 · Space group: I-42d (#122)

Basic Information

Formula
Mn2VRu
Alex-ID
agm002901643
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
106.93
ų
Cell a
3.4324
Å
Cell b
3.4324
Å
Cell c
9.3952
Å
α angle
79.47
°
β angle
79.47
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2VRu
Ru
2.00 · 25.0%
Mn
4.00 · 50.0%
V
2.00 · 25.0%

Energy & Stability

Energy above hull
0.6858
eV/atom
Formation energy
0.5292
eV/atom
Corrected total energy
-69.2337
eV
Raw total energy
-69.2337
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
12.0355
Total magnetisation
2.2585
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

Mn4V5Ru MnV2Ru3 Mn

Computed at

2020-06-29 12:12:39

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: agm002901643).

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 agm002901643
data_agm002901643
_cell_length_a     3.43236
_cell_length_b     3.43236
_cell_length_c     9.39521
_cell_angle_alpha  79.47496
_cell_angle_beta   79.47496
_cell_angle_gamma  90.00000
_cell_volume       106.92869
_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 0.00000 0.00000 0.00000 1.00000
  Ru2 Ru 0.75000 0.25000 0.50000 1.00000
  Mn1 Mn 0.57228 0.12500 0.25000 1.00000
  Mn2 Mn 0.17772 0.62500 0.25000 1.00000
  Mn3 Mn 0.37500 0.42772 0.75000 1.00000
  Mn4 Mn 0.87500 0.82228 0.75000 1.00000
  V1 V 0.50000 0.50000 0.00000 1.00000
  V2 V 0.25000 0.75000 0.50000 1.00000
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