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BaPtO

Alexandria ALEX

Alex-ID: agm003129593 · Space group: Cmcm (#63)

Basic Information

Formula
BaPtO
Alex-ID
agm003129593
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
129.37
ų
Cell a
4.0638
Å
Cell b
5.9286
Å
Cell c
8.8385
Å
α angle
109.58
°
β angle
62.65
°
γ angle
136.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaPtO
Pt
2.00 · 33.3%
Ba
2.00 · 33.3%
O
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2939
eV/atom
Formation energy
-1.5887
eV/atom
Corrected total energy
-35.4703
eV
Raw total energy
-34.0657
eV

Electronic Structure

Indirect band gap
0.2621
eV
Direct band gap
0.3379
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_280_spg51

Decomposition

Pt BaO

Computed at

2015-04-09 05:36:18

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: agm003129593).

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 agm003129593
data_agm003129593
_cell_length_a     4.06382
_cell_length_b     5.92860
_cell_length_c     8.83852
_cell_angle_alpha  109.58379
_cell_angle_beta   62.65401
_cell_angle_gamma  136.84761
_cell_volume       129.36570
_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
  Pt1 Pt 0.97945 0.64388 0.24553 1.00000
  Pt2 Pt 0.47945 0.64389 0.74553 1.00000
  Ba1 Ba 0.72877 0.19541 0.49556 1.00000
  Ba2 Ba 0.23008 0.09236 0.99554 1.00000
  O1 O 0.72842 0.75305 0.49550 1.00000
  O2 O 0.23043 0.53469 0.99556 1.00000
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