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MnV3Ru4

Alexandria ALEX

Alex-ID: agm017458037 · Space group: I4/mmm (#139)

Basic Information

Formula
MnV3Ru4
Alex-ID
agm017458037
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
109.34
ų
Cell a
6.7392
Å
Cell b
6.7392
Å
Cell c
6.7392
Å
α angle
143.16
°
β angle
143.16
°
γ angle
53.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnV3Ru4
Mn
1.00 · 12.5%
V
3.00 · 37.5%
Ru
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0116
eV/atom
Formation energy
-0.2275
eV/atom
Corrected total energy
-75.4487
eV
Raw total energy
-75.4487
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
5.0765
Total magnetisation
4.6731
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

V3Ru5 Mn4V5Ru MnV2Ru3

Computed at

2024-10-15 09:14:59.915759

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: agm017458037).

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 agm017458037
data_agm017458037
_cell_length_a     6.73924
_cell_length_b     6.73924
_cell_length_c     6.73924
_cell_angle_alpha  143.16334
_cell_angle_beta   143.16334
_cell_angle_gamma  53.08025
_cell_volume       109.33913
_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 0.00000 0.00000 0.00000 1.00000
  V1 V 0.50000 0.50000 0.00000 1.00000
  V2 V 0.24422 0.24422 0.00000 1.00000
  V3 V 0.75578 0.75578 0.00000 1.00000
  Ru1 Ru 0.87280 0.37280 0.50000 1.00000
  Ru2 Ru 0.12720 0.62720 0.50000 1.00000
  Ru3 Ru 0.62720 0.12720 0.50000 1.00000
  Ru4 Ru 0.37280 0.87280 0.50000 1.00000
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