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BaPrGaSiO6

Alexandria ALEX

Alex-ID: agm011633337 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
BaPrGaSiO6
Alex-ID
agm011633337
Elements
5
Sites
20
Space group
C2 (#5)
Crystal system
monoclinic
Volume
314.33
ų
Cell a
7.4374
Å
Cell b
7.4374
Å
Cell c
5.8362
Å
α angle
80.66
°
β angle
80.66
°
γ angle
88.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaPrGaSiO6
Ba
2.00 · 10.0%
Pr
2.00 · 10.0%
Ga
2.00 · 10.0%
Si
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0727
eV/atom
Formation energy
-3.1808
eV/atom
Corrected total energy
-153.4335
eV
Raw total energy
-145.0060
eV

Electronic Structure

Indirect band gap
3.6351
eV
Direct band gap
3.6372
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0847
μB

Additional Information

Prototype ID

ABCDE6_39_spg5

Decomposition

Ba2Ga2SiO7 BaPrGa3O7 BaPr4Si3O13

Computed at

2024-05-05 02:56:00.058044

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: agm011633337).

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 agm011633337
data_agm011633337
_cell_length_a     7.43744
_cell_length_b     7.43744
_cell_length_c     5.83616
_cell_angle_alpha  80.66179
_cell_angle_beta   80.66179
_cell_angle_gamma  88.78486
_cell_volume       314.32573
_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 0.67398 0.32602 0.00000 1.00000
  Ba2 Ba 0.32888 0.67112 0.50000 1.00000
  Pr1 Pr 0.10631 0.89369 0.00000 1.00000
  Pr2 Pr 0.88884 0.11116 0.50000 1.00000
  Ga1 Ga 0.63211 0.80389 0.97283 1.00000
  Ga2 Ga 0.19611 0.36789 0.02717 1.00000
  Si1 Si 0.37082 0.20078 0.52600 1.00000
  Si2 Si 0.79922 0.62918 0.47400 1.00000
  O1 O 0.80687 0.98088 0.89320 1.00000
  O2 O 0.01912 0.19313 0.10680 1.00000
  O3 O 0.20832 0.04409 0.59371 1.00000
  O4 O 0.95591 0.79168 0.40629 1.00000
  O5 O 0.40046 0.86969 0.06499 1.00000
  O6 O 0.13031 0.59954 0.93501 1.00000
  O7 O 0.57832 0.12731 0.45626 1.00000
  O8 O 0.87269 0.42168 0.54374 1.00000
  O9 O 0.64949 0.66843 0.71165 1.00000
  O10 O 0.33157 0.35051 0.28835 1.00000
  O11 O 0.36606 0.31540 0.75247 1.00000
  O12 O 0.68460 0.63394 0.24753 1.00000
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