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BaPa2PtO8

Alexandria ALEX

Alex-ID: agm004890933 · Space group: C2/m (#12)

Basic Information

Formula
BaPa2PtO8
Alex-ID
agm004890933
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
190.43
ų
Cell a
5.1582
Å
Cell b
5.1583
Å
Cell c
7.1779
Å
α angle
87.71
°
β angle
87.70
°
γ angle
86.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaPa2PtO8
Ba
1.00 · 8.3%
Pa
2.00 · 16.7%
Pt
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1702
eV/atom
Formation energy
-3.0398
eV/atom
Corrected total energy
-103.1510
eV
Raw total energy
-97.5327
eV

Electronic Structure

Indirect band gap
1.4196
eV
Direct band gap
1.4196
eV
DOS at Fermi level
-0.0002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_355_spg12

Decomposition

BaPa2O6 PtO2

Computed at

2023-01-01 22:25:19.434616

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: agm004890933).

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 agm004890933
data_agm004890933
_cell_length_a     5.15815
_cell_length_b     5.15826
_cell_length_c     7.17794
_cell_angle_alpha  87.70761
_cell_angle_beta   87.69962
_cell_angle_gamma  86.99208
_cell_volume       190.42989
_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
  Ba1 Ba 0.00000 0.00000 0.50000 1.00000
  Pa1 Pa 0.48506 0.48509 0.75783 1.00000
  Pa2 Pa 0.51494 0.51491 0.24217 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  O1 O 0.20250 0.78351 0.19598 1.00000
  O2 O 0.71860 0.71828 0.01559 1.00000
  O3 O 0.78305 0.20199 0.19608 1.00000
  O4 O 0.79750 0.21649 0.80402 1.00000
  O5 O 0.28140 0.28172 0.98441 1.00000
  O6 O 0.21695 0.79801 0.80392 1.00000
  O7 O 0.66309 0.66215 0.50252 1.00000
  O8 O 0.33691 0.33785 0.49748 1.00000
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