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BaAg2Ru

Alexandria ALEX

Alex-ID: agm002881112 · Space group: I-42d (#122)

Basic Information

Formula
BaAg2Ru
Alex-ID
agm002881112
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
240.91
ų
Cell a
5.0841
Å
Cell b
5.0841
Å
Cell c
9.9897
Å
α angle
75.26
°
β angle
75.26
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaAg2Ru
Ru
2.00 · 25.0%
Ba
2.00 · 25.0%
Ag
4.00 · 50.0%

Energy & Stability

Energy above hull
0.8103
eV/atom
Formation energy
0.5993
eV/atom
Corrected total energy
-29.0075
eV
Raw total energy
-29.0075
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
10.3139
Total magnetisation
3.0204
μB

Additional Information

Prototype ID

ABC2_139_spg141

Decomposition

BaAg2 Ru

Computed at

2016-01-12 19:57:50

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: agm002881112).

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 agm002881112
data_agm002881112
_cell_length_a     5.08406
_cell_length_b     5.08406
_cell_length_c     9.98972
_cell_angle_alpha  75.25814
_cell_angle_beta   75.25814
_cell_angle_gamma  90.00000
_cell_volume       240.91133
_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
  Ag1 Ag 0.44742 0.12500 0.25000 1.00000
  Ag2 Ag 0.30258 0.62500 0.25000 1.00000
  Ag3 Ag 0.37500 0.55258 0.75000 1.00000
  Ag4 Ag 0.87500 0.69742 0.75000 1.00000
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