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BaV2Ru

Alexandria ALEX

Alex-ID: agm002900541 · Space group: I4_1/amd (#141)

Basic Information

Formula
BaV2Ru
Alex-ID
agm002900541
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
221.58
ų
Cell a
5.2577
Å
Cell b
5.2577
Å
Cell c
8.8358
Å
α angle
72.69
°
β angle
72.69
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaV2Ru
Ru
2.00 · 25.0%
Ba
2.00 · 25.0%
V
4.00 · 50.0%

Energy & Stability

Energy above hull
1.1580
eV/atom
Formation energy
0.9213
eV/atom
Corrected total energy
-51.5014
eV
Raw total energy
-51.5014
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
10.7271
Total magnetisation
8.2414
μB

Additional Information

Prototype ID

ABC2_139_spg141

Decomposition

Ba V2Ru

Computed at

2020-06-27 10:12:31

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: agm002900541).

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 agm002900541
data_agm002900541
_cell_length_a     5.25770
_cell_length_b     5.25770
_cell_length_c     8.83580
_cell_angle_alpha  72.69113
_cell_angle_beta   72.69113
_cell_angle_gamma  90.00000
_cell_volume       221.57845
_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 0.50000 0.50000 0.00000 1.00000
  Ru2 Ru 0.25000 0.75000 0.50000 1.00000
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.75000 0.25000 0.50000 1.00000
  V1 V 0.37503 0.12500 0.25000 1.00000
  V2 V 0.37497 0.62500 0.25000 1.00000
  V3 V 0.37500 0.62497 0.75000 1.00000
  V4 V 0.87500 0.62503 0.75000 1.00000
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