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BaYPt2

Alexandria ALEX

Alex-ID: agm002903151 · Space group: I-42d (#122)

Basic Information

Formula
BaYPt2
Alex-ID
agm002903151
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
235.84
ų
Cell a
7.8788
Å
Cell b
7.8788
Å
Cell c
6.7433
Å
α angle
54.25
°
β angle
54.25
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaYPt2
Y
2.00 · 25.0%
Ba
2.00 · 25.0%
Pt
4.00 · 50.0%

Energy & Stability

Energy above hull
0.4553
eV/atom
Formation energy
-0.5386
eV/atom
Corrected total energy
-45.4322
eV
Raw total energy
-45.4322
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4152
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1063_spg122

Decomposition

YPt BaPt

Computed at

2016-12-26 08:03:49

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: agm002903151).

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 agm002903151
data_agm002903151
_cell_length_a     7.87882
_cell_length_b     7.87882
_cell_length_c     6.74334
_cell_angle_alpha  54.25402
_cell_angle_beta   54.25402
_cell_angle_gamma  90.00000
_cell_volume       235.84499
_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
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Y2 Y 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
  Pt1 Pt 0.58325 0.12500 0.25000 1.00000
  Pt2 Pt 0.16675 0.62500 0.25000 1.00000
  Pt3 Pt 0.37500 0.41675 0.75000 1.00000
  Pt4 Pt 0.87500 0.83325 0.75000 1.00000
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