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Zr2V2GaRu5

Alexandria ALEX

Alex-ID: agm005134580 · Space group: P4/mbm (#127)

Basic Information

Formula
Zr2V2GaRu5
Alex-ID
agm005134580
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
317.65
ų
Cell a
3.1800
Å
Cell b
9.9945
Å
Cell c
9.9945
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2V2GaRu5
Zr
4.00 · 20.0%
V
4.00 · 20.0%
Ga
2.00 · 10.0%
Ru
10.00 · 50.0%

Energy & Stability

Energy above hull
0.2388
eV/atom
Formation energy
-0.2617
eV/atom
Corrected total energy
-174.7179
eV
Raw total energy
-174.7179
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.7568
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_49_spg127

Decomposition

V2GaRu3 ZrRu

Computed at

2022-07-15 06:16:08.120378

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: agm005134580).

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 agm005134580
data_agm005134580
_cell_length_a     3.18000
_cell_length_b     9.99450
_cell_length_c     9.99450
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       317.65065
_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
  Zr1 Zr 0.00000 0.67319 0.17319 1.00000
  Zr2 Zr 0.00000 0.32681 0.82681 1.00000
  Zr3 Zr 0.00000 0.17319 0.32681 1.00000
  Zr4 Zr 0.00000 0.82681 0.67319 1.00000
  V1 V 0.00000 0.13076 0.63076 1.00000
  V2 V 0.00000 0.86924 0.36924 1.00000
  V3 V 0.00000 0.63076 0.86924 1.00000
  V4 V 0.00000 0.36924 0.13076 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ga2 Ga 0.00000 0.50000 0.50000 1.00000
  Ru1 Ru 0.50000 0.20027 0.06090 1.00000
  Ru2 Ru 0.50000 0.79973 0.93910 1.00000
  Ru3 Ru 0.50000 0.06090 0.79973 1.00000
  Ru4 Ru 0.50000 0.70027 0.43910 1.00000
  Ru5 Ru 0.50000 0.93910 0.20027 1.00000
  Ru6 Ru 0.50000 0.29973 0.56090 1.00000
  Ru7 Ru 0.50000 0.56090 0.70027 1.00000
  Ru8 Ru 0.50000 0.43910 0.29973 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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