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BaTbGaGeO6

Alexandria ALEX

Alex-ID: agm011369913 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
BaTbGaGeO6
Alex-ID
agm011369913
Elements
5
Sites
20
Space group
C2 (#5)
Crystal system
monoclinic
Volume
309.50
ų
Cell a
7.3465
Å
Cell b
7.3465
Å
Cell c
5.9294
Å
α angle
79.62
°
β angle
100.38
°
γ angle
93.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaTbGaGeO6
Ba
2.00 · 10.0%
Tb
2.00 · 10.0%
Ga
2.00 · 10.0%
Ge
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0235
eV/atom
Formation energy
-2.9286
eV/atom
Corrected total energy
-146.4734
eV
Raw total energy
-138.0459
eV

Electronic Structure

Indirect band gap
3.0311
eV
Direct band gap
3.0453
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0577
μB

Additional Information

Prototype ID

ABCDE6_39_spg5

Decomposition

Ba2Ga2GeO7 Tb2GeO5

Computed at

2025-02-25 14:14:32

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: agm011369913).

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 agm011369913
data_agm011369913
_cell_length_a     7.34654
_cell_length_b     7.34654
_cell_length_c     5.92940
_cell_angle_alpha  79.62101
_cell_angle_beta   100.37899
_cell_angle_gamma  93.46714
_cell_volume       309.50266
_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 0.32104 0.32104 0.50000 1.00000
  Ba2 Ba 0.67778 0.67778 0.00000 1.00000
  Tb1 Tb 0.89890 0.89890 0.50000 1.00000
  Tb2 Tb 0.10145 0.10145 0.00000 1.00000
  Ga1 Ga 0.37301 0.81126 0.46400 1.00000
  Ga2 Ga 0.81126 0.37301 0.53600 1.00000
  Ge1 Ge 0.62617 0.19675 0.03390 1.00000
  Ge2 Ge 0.19675 0.62617 0.96610 1.00000
  O1 O 0.18616 0.97815 0.37871 1.00000
  O2 O 0.97815 0.18616 0.62129 1.00000
  O3 O 0.80502 0.03281 0.11059 1.00000
  O4 O 0.03281 0.80502 0.88941 1.00000
  O5 O 0.61065 0.88422 0.55720 1.00000
  O6 O 0.88422 0.61065 0.44280 1.00000
  O7 O 0.39919 0.11245 0.95247 1.00000
  O8 O 0.11245 0.39919 0.04753 1.00000
  O9 O 0.36247 0.66779 0.21935 1.00000
  O10 O 0.66779 0.36247 0.78065 1.00000
  O11 O 0.63062 0.32483 0.26612 1.00000
  O12 O 0.32483 0.63062 0.73388 1.00000
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