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Ba4VGa3GeBO14

Alexandria ALEX

Alex-ID: agm010374585 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Ba4VGa3GeBO14
Alex-ID
agm010374585
Elements
6
Sites
24
Space group
P1 (#1)
Crystal system
triclinic
Volume
391.64
ų
Cell a
5.6775
Å
Cell b
8.2918
Å
Cell c
8.3227
Å
α angle
91.53
°
β angle
90.68
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4VGa3GeBO14
Ba
4.00 · 16.7%
V
1.00 · 4.2%
Ga
3.00 · 12.5%
Ge
1.00 · 4.2%
B
1.00 · 4.2%
O
14.00 · 58.3%

Energy & Stability

Energy above hull
0.0380
eV/atom
Formation energy
-2.7420
eV/atom
Corrected total energy
-172.4142
eV
Raw total energy
-160.9001
eV

Electronic Structure

Indirect band gap
1.5983
eV
Direct band gap
1.6942
eV
DOS at Fermi level
0.0000
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

ABCD3E4F14_0_spg1

Decomposition

Ba(BO2)2 Ba3V3(Ga2O5)4 Ba2Ga2GeO7 Ba2B2O5 Ba3V2O8 V2O3

Computed at

2024-04-06 18:40:36

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: agm010374585).

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 agm010374585
data_agm010374585
_cell_length_a     5.67754
_cell_length_b     8.29176
_cell_length_c     8.32265
_cell_angle_alpha  91.53457
_cell_angle_beta   90.68334
_cell_angle_gamma  89.97644
_cell_volume       391.63557
_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 0.12704 0.66098 0.22304 1.00000
  Ba2 Ba 0.11544 0.17588 0.40652 1.00000
  Ba3 Ba 0.15418 0.33926 0.90535 1.00000
  Ba4 Ba 0.11380 0.85110 0.73130 1.00000
  V1 V 0.66887 0.64477 0.92213 1.00000
  Ga1 Ga 0.61967 0.01427 0.06980 1.00000
  Ga2 Ga 0.61695 0.50163 0.55227 1.00000
  Ga3 Ga 0.60445 0.15142 0.70856 1.00000
  Ge1 Ge 0.58831 0.86372 0.42014 1.00000
  B1 B 0.63506 0.32275 0.24934 1.00000
  O1 O 0.81413 0.50810 0.04175 1.00000
  O2 O 0.46058 0.00194 0.56075 1.00000
  O3 O 0.44095 0.91803 0.23495 1.00000
  O4 O 0.77119 0.40714 0.37244 1.00000
  O5 O 0.44586 0.08472 0.89504 1.00000
  O6 O 0.80033 0.60370 0.71310 1.00000
  O7 O 0.81346 0.84763 0.98959 1.00000
  O8 O 0.44029 0.33958 0.64399 1.00000
  O9 O 0.76528 0.19194 0.17767 1.00000
  O10 O 0.44290 0.67824 0.47103 1.00000
  O11 O 0.89398 0.86390 0.41704 1.00000
  O12 O 0.40207 0.34970 0.22231 1.00000
  O13 O 0.92164 0.15118 0.70446 1.00000
  O14 O 0.35609 0.65158 0.92345 1.00000
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