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Ba10Zr9PtO30

Alexandria ALEX

Alex-ID: agm010871841 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ba10Zr9PtO30
Alex-ID
agm010871841
Elements
4
Sites
50
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
760.26
ų
Cell a
21.6069
Å
Cell b
21.6069
Å
Cell c
21.6069
Å
α angle
164.06
°
β angle
164.06
°
γ angle
22.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba10Zr9PtO30
Ba
10.00 · 20.0%
Zr
9.00 · 18.0%
Pt
1.00 · 2.0%
O
30.00 · 60.0%

Energy & Stability

Energy above hull
0.0048
eV/atom
Formation energy
-3.4655
eV/atom
Corrected total energy
-424.2711
eV
Raw total energy
-403.2024
eV

Electronic Structure

Indirect band gap
1.2885
eV
Direct band gap
1.5082
eV
DOS at Fermi level
-0.0013
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB9C10D30_6_spg139

Decomposition

Ba3Zr2PtO9 BaZrO3

Computed at

2024-12-25 10:37:57

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: agm010871841).

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 agm010871841
data_agm010871841
_cell_length_a     21.60692
_cell_length_b     21.60692
_cell_length_c     21.60692
_cell_angle_alpha  164.06434
_cell_angle_beta   164.06434
_cell_angle_gamma  22.61028
_cell_volume       760.26079
_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 0.85067 0.35067 0.50000 1.00000
  Ba2 Ba 0.45110 0.95110 0.50000 1.00000
  Ba3 Ba 0.04890 0.54890 0.50000 1.00000
  Ba4 Ba 0.64933 0.14933 0.50000 1.00000
  Ba5 Ba 0.25000 0.75000 0.50000 1.00000
  Ba6 Ba 0.95110 0.45110 0.50000 1.00000
  Ba7 Ba 0.54890 0.04890 0.50000 1.00000
  Ba8 Ba 0.14933 0.64933 0.50000 1.00000
  Ba9 Ba 0.75000 0.25000 0.50000 1.00000
  Ba10 Ba 0.35067 0.85067 0.50000 1.00000
  Zr1 Zr 0.09874 0.09874 0.00000 1.00000
  Zr2 Zr 0.69986 0.69986 0.00000 1.00000
  Zr3 Zr 0.30014 0.30014 0.00000 1.00000
  Zr4 Zr 0.90126 0.90126 0.00000 1.00000
  Zr5 Zr 0.59964 0.59964 0.00000 1.00000
  Zr6 Zr 0.19953 0.19953 0.00000 1.00000
  Zr7 Zr 0.80047 0.80047 0.00000 1.00000
  Zr8 Zr 0.40036 0.40036 0.00000 1.00000
  Zr9 Zr 0.50000 0.50000 0.00000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  O1 O 0.85101 0.85101 0.00000 1.00000
  O2 O 0.45061 0.45061 0.00000 1.00000
  O3 O 0.04861 0.04861 0.00000 1.00000
  O4 O 0.64969 0.64969 0.00000 1.00000
  O5 O 0.24985 0.24985 0.00000 1.00000
  O6 O 0.65053 0.15076 0.00000 1.00000
  O7 O 0.24580 0.75420 0.00000 1.00000
  O8 O 0.84924 0.34947 0.00000 1.00000
  O9 O 0.44961 0.94980 0.00000 1.00000
  O10 O 0.05020 0.55039 0.00000 1.00000
  O11 O 0.15076 0.15076 0.50023 1.00000
  O12 O 0.75420 0.75420 0.50841 1.00000
  O13 O 0.34947 0.34947 0.50023 1.00000
  O14 O 0.94980 0.94980 0.50019 1.00000
  O15 O 0.55039 0.55039 0.50019 1.00000
  O16 O 0.95139 0.95139 0.00000 1.00000
  O17 O 0.54939 0.54939 0.00000 1.00000
  O18 O 0.14899 0.14899 0.00000 1.00000
  O19 O 0.75015 0.75015 0.00000 1.00000
  O20 O 0.35031 0.35031 0.00000 1.00000
  O21 O 0.15076 0.65053 0.00000 1.00000
  O22 O 0.75420 0.24580 0.00000 1.00000
  O23 O 0.34947 0.84924 0.00000 1.00000
  O24 O 0.94980 0.44961 0.00000 1.00000
  O25 O 0.55039 0.05020 0.00000 1.00000
  O26 O 0.65053 0.65053 0.49977 1.00000
  O27 O 0.24580 0.24580 0.49159 1.00000
  O28 O 0.84924 0.84924 0.49977 1.00000
  O29 O 0.44961 0.44961 0.49981 1.00000
  O30 O 0.05020 0.05020 0.49981 1.00000
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