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Ba2BePtO4

Alexandria ALEX

Alex-ID: agm004767697 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
Ba2BePtO4
Alex-ID
agm004767697
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
282.61
ų
Cell a
5.5171
Å
Cell b
6.4212
Å
Cell c
9.2546
Å
α angle
82.64
°
β angle
72.66
°
γ angle
64.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2BePtO4
Ba
4.00 · 25.0%
Be
2.00 · 12.5%
Pt
2.00 · 12.5%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.3714
eV/atom
Formation energy
-2.1004
eV/atom
Corrected total energy
-100.5920
eV
Raw total energy
-94.9737
eV

Electronic Structure

Indirect band gap
0.6837
eV
Direct band gap
0.9958
eV
DOS at Fermi level
-0.3017
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_378_spg70

Decomposition

Ba2PtO3 BeO

Computed at

2022-07-17 23:15:34.504054

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: agm004767697).

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 agm004767697
data_agm004767697
_cell_length_a     5.51710
_cell_length_b     6.42121
_cell_length_c     9.25464
_cell_angle_alpha  82.64297
_cell_angle_beta   72.65814
_cell_angle_gamma  64.55784
_cell_volume       282.60561
_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 0.17610 1.00000 0.64779 1.00000
  Ba2 Ba 0.82390 0.00000 0.35221 1.00000
  Ba3 Ba 0.57390 0.50000 0.85221 1.00000
  Ba4 Ba 0.92610 0.50000 0.14779 1.00000
  Be1 Be 0.75000 0.50000 0.50000 1.00000
  Be2 Be 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.25000 0.50000 0.50000 1.00000
  Pt2 Pt 0.50000 0.00000 0.00000 1.00000
  O1 O 0.26763 0.80346 0.05954 1.00000
  O2 O 0.13063 0.19654 0.94046 1.00000
  O3 O 0.92891 0.80346 0.94046 1.00000
  O4 O 0.67283 0.19654 0.05954 1.00000
  O5 O 0.48237 0.69654 0.44046 1.00000
  O6 O 0.61937 0.30346 0.55954 1.00000
  O7 O 0.82109 0.69654 0.55954 1.00000
  O8 O 0.07717 0.30346 0.44046 1.00000
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