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Ba2RuPt

Alexandria ALEX

Alex-ID: agm002881166 · Space group: I-42d (#122)

Basic Information

Formula
Ba2RuPt
Alex-ID
agm002881166
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
253.51
ų
Cell a
5.2288
Å
Cell b
5.2288
Å
Cell c
9.9823
Å
α angle
74.82
°
β angle
74.82
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2RuPt
Ru
2.00 · 25.0%
Ba
4.00 · 50.0%
Pt
2.00 · 25.0%

Energy & Stability

Energy above hull
1.1964
eV/atom
Formation energy
0.7275
eV/atom
Corrected total energy
-32.5984
eV
Raw total energy
-32.5984
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0638
eV
DOS at Fermi level
5.0623
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

Ba2Pt Ru

Computed at

2016-03-16 20:01:27

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: agm002881166).

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 agm002881166
data_agm002881166
_cell_length_a     5.22883
_cell_length_b     5.22883
_cell_length_c     9.98226
_cell_angle_alpha  74.81681
_cell_angle_beta   74.81681
_cell_angle_gamma  90.00000
_cell_volume       253.51003
_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 0.60675 0.12500 0.25000 1.00000
  Ba2 Ba 0.14325 0.62500 0.25000 1.00000
  Ba3 Ba 0.37500 0.39325 0.75000 1.00000
  Ba4 Ba 0.87500 0.85675 0.75000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.75000 0.25000 0.50000 1.00000
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