Ba5Ge2C2O13
Alexandria ALEXAlex-ID: agm008612367 · Space group: P2_1/c (#14)
Basic Information
Formula
Ba5Ge2C2O13
Alex-ID
agm008612367
Elements
4
Sites
88
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,601.33
ų
Cell a
11.2566
Å
Cell b
8.6926
Å
Cell c
16.9873
Å
α angle
74.45
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ba5Ge2C2O13
Ba
20.00 · 22.7%
Ge
8.00 · 9.1%
C
8.00 · 9.1%
O
52.00 · 59.1%
Energy & Stability
Energy above hull
0.0136
eV/atom
Formation energy
-2.7344
eV/atom
Corrected total energy
-647.6357
eV
Raw total energy
-611.1167
eV
Electronic Structure
Indirect band gap
3.8997
eV
Direct band gap
3.9392
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0037
μB
Additional Information
Prototype ID
A2B2C5D13_2_spg14
Decomposition
Ba2GeO4 BaCO3 BaGeO3
Computed at
2024-09-26 06:03:46.102972
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: agm008612367).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm008612367
data_agm008612367
_cell_length_a 11.25662
_cell_length_b 8.69265
_cell_length_c 16.98727
_cell_angle_alpha 74.44667
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1601.33337
_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 0.60068 0.95474 0.12104 1.00000
Ba2 Ba 0.91235 0.44881 0.62462 1.00000
Ba3 Ba 0.58765 0.44881 0.12462 1.00000
Ba4 Ba 0.08765 0.55119 0.37538 1.00000
Ba5 Ba 0.39932 0.04526 0.87896 1.00000
Ba6 Ba 0.89932 0.95474 0.62104 1.00000
Ba7 Ba 0.41235 0.55119 0.87538 1.00000
Ba8 Ba 0.10068 0.04526 0.37896 1.00000
Ba9 Ba 0.78300 0.60530 0.82005 1.00000
Ba10 Ba 0.28300 0.39470 0.67995 1.00000
Ba11 Ba 0.21700 0.39470 0.17995 1.00000
Ba12 Ba 0.71700 0.60530 0.32005 1.00000
Ba13 Ba 0.76140 0.10122 0.81745 1.00000
Ba14 Ba 0.26140 0.89878 0.68255 1.00000
Ba15 Ba 0.23860 0.89878 0.18255 1.00000
Ba16 Ba 0.73860 0.10122 0.31745 1.00000
Ba17 Ba 0.01599 0.75629 0.99071 1.00000
Ba18 Ba 0.51599 0.24371 0.50929 1.00000
Ba19 Ba 0.98401 0.24371 0.00929 1.00000
Ba20 Ba 0.48401 0.75629 0.49071 1.00000
Ge1 Ge 0.07405 0.55636 0.79567 1.00000
Ge2 Ge 0.57405 0.44364 0.70433 1.00000
Ge3 Ge 0.92595 0.44364 0.20433 1.00000
Ge4 Ge 0.42595 0.55636 0.29567 1.00000
Ge5 Ge 0.06102 0.14886 0.79624 1.00000
Ge6 Ge 0.56102 0.85114 0.70376 1.00000
Ge7 Ge 0.93898 0.85114 0.20376 1.00000
Ge8 Ge 0.43898 0.14886 0.29624 1.00000
C1 C 0.30000 0.67517 0.02360 1.00000
C2 C 0.70041 0.81446 0.97724 1.00000
C3 C 0.20041 0.18554 0.52276 1.00000
C4 C 0.29959 0.18554 0.02276 1.00000
C5 C 0.79959 0.81446 0.47724 1.00000
C6 C 0.70000 0.32483 0.97640 1.00000
C7 C 0.20000 0.67517 0.52360 1.00000
C8 C 0.80000 0.32483 0.47640 1.00000
O1 O 0.06099 0.37008 0.76365 1.00000
O2 O 0.95669 0.12082 0.72297 1.00000
O3 O 0.54331 0.12082 0.22297 1.00000
O4 O 0.04331 0.87918 0.27703 1.00000
O5 O 0.01246 0.53619 0.89344 1.00000
O6 O 0.51246 0.46381 0.60656 1.00000
O7 O 0.98754 0.46381 0.10656 1.00000
O8 O 0.48754 0.53619 0.39344 1.00000
O9 O 0.00264 0.07305 0.89517 1.00000
O10 O 0.50264 0.92695 0.60483 1.00000
O11 O 0.99736 0.92695 0.10483 1.00000
O12 O 0.49736 0.07305 0.39517 1.00000
O13 O 0.22588 0.60277 0.77848 1.00000
O14 O 0.29984 0.27221 0.94814 1.00000
O15 O 0.77412 0.39723 0.22152 1.00000
O16 O 0.27412 0.60277 0.27848 1.00000
O17 O 0.20836 0.09798 0.77784 1.00000
O18 O 0.70836 0.90202 0.72216 1.00000
O19 O 0.79164 0.90202 0.22216 1.00000
O20 O 0.29164 0.09798 0.27784 1.00000
O21 O 0.02063 0.31805 0.27881 1.00000
O22 O 0.45669 0.87918 0.77703 1.00000
O23 O 0.52063 0.68195 0.22119 1.00000
O24 O 0.97937 0.68195 0.72119 1.00000
O25 O 0.47937 0.31805 0.77881 1.00000
O26 O 0.43901 0.37008 0.26365 1.00000
O27 O 0.93901 0.62992 0.23635 1.00000
O28 O 0.56099 0.62992 0.73635 1.00000
O29 O 0.72838 0.29885 0.42092 1.00000
O30 O 0.22838 0.70115 0.07908 1.00000
O31 O 0.27162 0.70115 0.57908 1.00000
O32 O 0.77162 0.29885 0.92092 1.00000
O33 O 0.71768 0.79413 0.42636 1.00000
O34 O 0.21768 0.20587 0.07364 1.00000
O35 O 0.28232 0.20587 0.57364 1.00000
O36 O 0.78232 0.79413 0.92636 1.00000
O37 O 0.87822 0.43882 0.45664 1.00000
O38 O 0.37822 0.56118 0.04336 1.00000
O39 O 0.12178 0.56118 0.54336 1.00000
O40 O 0.62178 0.43882 0.95664 1.00000
O41 O 0.87832 0.92798 0.45268 1.00000
O42 O 0.37832 0.07202 0.04732 1.00000
O43 O 0.12168 0.07202 0.54732 1.00000
O44 O 0.62168 0.92798 0.95268 1.00000
O45 O 0.21182 0.75905 0.44830 1.00000
O46 O 0.71181 0.24095 0.05170 1.00000
O47 O 0.78819 0.24095 0.55170 1.00000
O48 O 0.28819 0.75905 0.94830 1.00000
O49 O 0.20016 0.27221 0.44814 1.00000
O50 O 0.70016 0.72779 0.05186 1.00000
O51 O 0.79984 0.72779 0.55186 1.00000
O52 O 0.72588 0.39723 0.72152 1.00000
