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BaTi2PtO8

Alexandria ALEX

Alex-ID: agm004898685 · Space group: P-1 (#2)

Basic Information

Formula
BaTi2PtO8
Alex-ID
agm004898685
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
163.24
ų
Cell a
4.8178
Å
Cell b
5.1525
Å
Cell c
7.0765
Å
α angle
76.17
°
β angle
79.25
°
γ angle
74.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaTi2PtO8
Ba
1.00 · 8.3%
Ti
2.00 · 16.7%
Pt
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1796
eV/atom
Formation energy
-2.4633
eV/atom
Corrected total energy
-93.0263
eV
Raw total energy
-87.4080
eV

Electronic Structure

Indirect band gap
1.1626
eV
Direct band gap
1.3630
eV
DOS at Fermi level
-0.0033
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_936_spg2

Decomposition

Ba2Pt7O18 Ba4Ti13O30 BaTi2O5 PtO4

Computed at

2023-01-06 22:32:37.993399

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: agm004898685).

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 agm004898685
data_agm004898685
_cell_length_a     4.81777
_cell_length_b     5.15251
_cell_length_c     7.07654
_cell_angle_alpha  76.16695
_cell_angle_beta   79.25008
_cell_angle_gamma  74.91244
_cell_volume       163.23710
_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
  Ti1 Ti 0.48023 0.46382 0.71697 1.00000
  Ti2 Ti 0.51977 0.53618 0.28303 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  O1 O 0.15518 0.69865 0.22069 1.00000
  O2 O 0.62250 0.87599 0.01957 1.00000
  O3 O 0.79518 0.28026 0.17030 1.00000
  O4 O 0.84482 0.30135 0.77931 1.00000
  O5 O 0.37750 0.12401 0.98043 1.00000
  O6 O 0.20482 0.71974 0.82970 1.00000
  O7 O 0.59378 0.70622 0.47389 1.00000
  O8 O 0.40622 0.29378 0.52611 1.00000
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