Navigation

HEAS Data Platform · Materials Science Database

Ba3CoGe5O14

Alexandria ALEX

Alex-ID: agm020807809 · Space group: P321 (#150)

Alexandria Database API

Basic Information

Formula
Ba3CoGe5O14
Alex-ID
agm020807809
Elements
4
Sites
23
Space group
P321 (#150)
Crystal system
trigonal
Volume
346.36
ų
Cell a
8.6173
Å
Cell b
8.6173
Å
Cell c
5.3859
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3CoGe5O14
Ba
3.00 · 13.0%
Co
1.00 · 4.3%
Ge
5.00 · 21.7%
O
14.00 · 60.9%

Energy & Stability

Energy above hull
0.0188
eV/atom
Formation energy
-2.4395
eV/atom
Corrected total energy
-161.5020
eV
Raw total energy
-149.7960
eV

Electronic Structure

Indirect band gap
1.9433
eV
Direct band gap
1.9433
eV
DOS at Fermi level
0.0000
Total magnetisation
3.0062
μB

Additional Information

Prototype ID

AB3C5D14_2_spg150

Decomposition

Ba2CoGe2O7 BaGe4O9 BaGeO3

Computed at

2024-10-31 02:11:14.600527

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: agm020807809).

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 agm020807809
data_agm020807809
_cell_length_a     8.61725
_cell_length_b     8.61725
_cell_length_c     5.38587
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       346.35725
_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 0.41157 0.00000 0.00000 1.00000
  Ba2 Ba 0.58843 0.58843 0.00000 1.00000
  Ba3 Ba 0.00000 0.41157 0.00000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.24725 0.24725 0.50000 1.00000
  Ge2 Ge 0.00000 0.75275 0.50000 1.00000
  Ge3 Ge 0.33333 0.66667 0.50433 1.00000
  Ge4 Ge 0.66667 0.33333 0.49567 1.00000
  Ge5 Ge 0.75275 0.00000 0.50000 1.00000
  O1 O 0.11030 0.22469 0.25080 1.00000
  O2 O 0.88560 0.77531 0.74920 1.00000
  O3 O 0.46594 0.30592 0.34928 1.00000
  O4 O 0.16002 0.69408 0.65072 1.00000
  O5 O 0.53406 0.83998 0.65072 1.00000
  O6 O 0.69408 0.16002 0.34928 1.00000
  O7 O 0.77531 0.88560 0.25080 1.00000
  O8 O 0.88970 0.11440 0.74920 1.00000
  O9 O 0.33333 0.66667 0.18558 1.00000
  O10 O 0.66667 0.33333 0.81442 1.00000
  O11 O 0.22469 0.11030 0.74920 1.00000
  O12 O 0.11440 0.88970 0.25080 1.00000
  O13 O 0.30592 0.46594 0.65072 1.00000
  O14 O 0.83998 0.53406 0.34928 1.00000
Get direct link