Ba3La2(GeO4)3

Alexandria ALEX

Alex-ID: agm020072489 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula

Ba3La2(GeO4)3

Alex-ID

agm020072489

Elements

Sites

Space group

Ia-3d (#230)

Crystal system

cubic

Volume

1,346.20

Å³

Cell a

12.0479

Cell b

12.0479

Cell c

12.0479

α angle

109.47

β angle

109.47

γ angle

109.47

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba3La2(GeO4)3

12.00 · 15.0%

8.00 · 10.0%

12.00 · 15.0%

48.00 · 60.0%

Energy & Stability

Energy above hull

0.0349

eV/atom

Formation energy

-2.9848

eV/atom

Corrected total energy

-594.6754

Raw total energy

-560.9654

Electronic Structure

Indirect band gap

2.6146

Direct band gap

2.6146

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B3C3D12_2_spg230

Decomposition

La4GeO8 BaGeO3 Ba2GeO4

Computed at

2025-01-06 08:44:44

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: agm020072489).

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…

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm020072489
data_agm020072489
_cell_length_a     12.04787
_cell_length_b     12.04787
_cell_length_c     12.04787
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       1346.19632
_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 0.37500 0.12500 0.25000 1.00000
  Ba2 Ba 0.62500 0.87500 0.75000 1.00000
  Ba3 Ba 0.12500 0.37500 0.75000 1.00000
  Ba4 Ba 0.25000 0.37500 0.12500 1.00000
  Ba5 Ba 0.75000 0.12500 0.37500 1.00000
  Ba6 Ba 0.87500 0.62500 0.25000 1.00000
  Ba7 Ba 0.75000 0.62500 0.87500 1.00000
  Ba8 Ba 0.25000 0.87500 0.62500 1.00000
  Ba9 Ba 0.12500 0.25000 0.37500 1.00000
  Ba10 Ba 0.87500 0.75000 0.62500 1.00000
  Ba11 Ba 0.37500 0.75000 0.12500 1.00000
  Ba12 Ba 0.62500 0.25000 0.87500 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
  La2 La 0.00000 0.50000 0.50000 1.00000
  La3 La 0.50000 0.50000 0.00000 1.00000
  La4 La 0.00000 0.00000 0.50000 1.00000
  La5 La 0.50000 0.00000 0.50000 1.00000
  La6 La 0.50000 0.50000 0.50000 1.00000
  La7 La 0.00000 0.50000 0.00000 1.00000
  La8 La 0.50000 0.00000 0.00000 1.00000
  Ge1 Ge 0.62500 0.37500 0.25000 1.00000
  Ge2 Ge 0.37500 0.62500 0.75000 1.00000
  Ge3 Ge 0.87500 0.12500 0.75000 1.00000
  Ge4 Ge 0.25000 0.62500 0.37500 1.00000
  Ge5 Ge 0.75000 0.37500 0.62500 1.00000
  Ge6 Ge 0.12500 0.87500 0.25000 1.00000
  Ge7 Ge 0.75000 0.87500 0.12500 1.00000
  Ge8 Ge 0.25000 0.12500 0.87500 1.00000
  Ge9 Ge 0.37500 0.25000 0.62500 1.00000
  Ge10 Ge 0.62500 0.75000 0.37500 1.00000
  Ge11 Ge 0.12500 0.75000 0.87500 1.00000
  Ge12 Ge 0.87500 0.25000 0.12500 1.00000
  O1 O 0.38261 0.29053 0.49553 1.00000
  O2 O 0.61739 0.70947 0.50447 1.00000
  O3 O 0.20500 0.20947 0.59208 1.00000
  O4 O 0.11739 0.61292 0.90792 1.00000
  O5 O 0.49553 0.38261 0.29053 1.00000
  O6 O 0.90792 0.29053 0.29500 1.00000
  O7 O 0.79500 0.79053 0.40792 1.00000
  O8 O 0.88261 0.38708 0.09208 1.00000
  O9 O 0.50447 0.61739 0.70947 1.00000
  O10 O 0.09208 0.70947 0.70500 1.00000
  O11 O 0.29500 0.88708 0.00447 1.00000
  O12 O 0.59208 0.20500 0.20947 1.00000
  O13 O 0.00447 0.20947 0.11739 1.00000
  O14 O 0.70500 0.11292 0.99553 1.00000
  O15 O 0.40792 0.79500 0.79053 1.00000
  O16 O 0.99553 0.79053 0.88261 1.00000
  O17 O 0.90792 0.11739 0.61292 1.00000
  O18 O 0.49553 0.61292 0.20500 1.00000
  O19 O 0.09208 0.88261 0.38708 1.00000
  O20 O 0.50447 0.38708 0.79500 1.00000
  O21 O 0.00447 0.29500 0.88708 1.00000
  O22 O 0.59208 0.88708 0.38261 1.00000
  O23 O 0.99553 0.70500 0.11292 1.00000
  O24 O 0.40792 0.11292 0.61739 1.00000
  O25 O 0.29053 0.49553 0.38261 1.00000
  O26 O 0.88708 0.38261 0.59208 1.00000
  O27 O 0.70947 0.50447 0.61739 1.00000
  O28 O 0.11292 0.61739 0.40792 1.00000
  O29 O 0.61292 0.90792 0.11739 1.00000
  O30 O 0.20947 0.11739 0.00447 1.00000
  O31 O 0.38708 0.09208 0.88261 1.00000
  O32 O 0.79053 0.88261 0.99553 1.00000
  O33 O 0.88708 0.00447 0.29500 1.00000
  O34 O 0.29053 0.29500 0.90792 1.00000
  O35 O 0.11292 0.99553 0.70500 1.00000
  O36 O 0.70947 0.70500 0.09208 1.00000
  O37 O 0.20947 0.59208 0.20500 1.00000
  O38 O 0.61292 0.20500 0.49553 1.00000
  O39 O 0.79053 0.40792 0.79500 1.00000
  O40 O 0.38708 0.79500 0.50447 1.00000
  O41 O 0.29500 0.90792 0.29053 1.00000
  O42 O 0.70500 0.09208 0.70947 1.00000
  O43 O 0.11739 0.00447 0.20947 1.00000
  O44 O 0.88261 0.99553 0.79053 1.00000
  O45 O 0.38261 0.59208 0.88708 1.00000
  O46 O 0.61739 0.40792 0.11292 1.00000
  O47 O 0.20500 0.49553 0.61292 1.00000
  O48 O 0.79500 0.50447 0.38708 1.00000

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