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MgZr2V2Ru5

Alexandria ALEX

Alex-ID: agm005135018 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
MgZr2V2Ru5
Alex-ID
agm005135018
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
325.11
ų
Cell a
3.2846
Å
Cell b
9.9488
Å
Cell c
9.9488
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgZr2V2Ru5
Mg
2.00 · 10.0%
Zr
4.00 · 20.0%
V
4.00 · 20.0%
Ru
10.00 · 50.0%

Energy & Stability

Energy above hull
0.2432
eV/atom
Formation energy
-0.2025
eV/atom
Corrected total energy
-170.6638
eV
Raw total energy
-170.6638
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.2989
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

MgV2Ru3 ZrRu

Computed at

2022-07-15 00:51:07.771717

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: agm005135018).

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 agm005135018
data_agm005135018
_cell_length_a     3.28464
_cell_length_b     9.94885
_cell_length_c     9.94885
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       325.11198
_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
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.00000 0.50000 0.50000 1.00000
  Zr1 Zr 0.00000 0.67339 0.17339 1.00000
  Zr2 Zr 0.00000 0.32661 0.82661 1.00000
  Zr3 Zr 0.00000 0.17339 0.32661 1.00000
  Zr4 Zr 0.00000 0.82661 0.67339 1.00000
  V1 V 0.00000 0.12702 0.62702 1.00000
  V2 V 0.00000 0.87298 0.37298 1.00000
  V3 V 0.00000 0.62702 0.87298 1.00000
  V4 V 0.00000 0.37298 0.12702 1.00000
  Ru1 Ru 0.50000 0.20726 0.06723 1.00000
  Ru2 Ru 0.50000 0.79274 0.93277 1.00000
  Ru3 Ru 0.50000 0.06723 0.79274 1.00000
  Ru4 Ru 0.50000 0.70726 0.43277 1.00000
  Ru5 Ru 0.50000 0.93277 0.20726 1.00000
  Ru6 Ru 0.50000 0.29274 0.56723 1.00000
  Ru7 Ru 0.50000 0.56723 0.70726 1.00000
  Ru8 Ru 0.50000 0.43277 0.29274 1.00000
  Ru9 Ru 0.50000 0.50000 0.00000 1.00000
  Ru10 Ru 0.50000 0.00000 0.50000 1.00000
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