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Mn2V5TcRu2

Alexandria ALEX

Alex-ID: agm005135069 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Mn2V5TcRu2
Alex-ID
agm005135069
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
269.84
ų
Cell a
3.0434
Å
Cell b
9.4162
Å
Cell c
9.4162
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2V5TcRu2
Mn
4.00 · 20.0%
V
10.00 · 50.0%
Tc
2.00 · 10.0%
Ru
4.00 · 20.0%

Energy & Stability

Energy above hull
0.3817
eV/atom
Formation energy
0.0824
eV/atom
Corrected total energy
-184.0513
eV
Raw total energy
-184.0513
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0074
eV
DOS at Fermi level
20.3721
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C2D5_49_spg127

Decomposition

Mn2V3Ru MnV2Ru V6Tc5Ru

Computed at

2022-07-15 06:16:55.554195

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: agm005135069).

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 agm005135069
data_agm005135069
_cell_length_a     3.04336
_cell_length_b     9.41616
_cell_length_c     9.41616
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       269.83662
_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 0.12841 0.62841 1.00000
  Mn2 Mn 0.00000 0.87159 0.37159 1.00000
  Mn3 Mn 0.00000 0.62841 0.87159 1.00000
  Mn4 Mn 0.00000 0.37159 0.12841 1.00000
  V1 V 0.50000 0.20055 0.06551 1.00000
  V2 V 0.50000 0.79945 0.93449 1.00000
  V3 V 0.50000 0.06551 0.79945 1.00000
  V4 V 0.50000 0.70055 0.43449 1.00000
  V5 V 0.50000 0.93449 0.20055 1.00000
  V6 V 0.50000 0.29945 0.56551 1.00000
  V7 V 0.50000 0.56551 0.70055 1.00000
  V8 V 0.50000 0.43449 0.29945 1.00000
  V9 V 0.50000 0.50000 0.00000 1.00000
  V10 V 0.50000 0.00000 0.50000 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Tc2 Tc 0.00000 0.50000 0.50000 1.00000
  Ru1 Ru 0.00000 0.67030 0.17030 1.00000
  Ru2 Ru 0.00000 0.32970 0.82970 1.00000
  Ru3 Ru 0.00000 0.17030 0.32970 1.00000
  Ru4 Ru 0.00000 0.82970 0.67030 1.00000
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