BaAl2H10C2O13
Alexandria ALEXAlex-ID: agm005276393 · Space group: P-1 (#2)
Basic Information
Formula
BaAl2H10C2O13
Alex-ID
agm005276393
Elements
5
Sites
56
Space group
P-1 (#2)
Crystal system
triclinic
Volume
687.66
ų
Cell a
5.4815
Å
Cell b
11.1257
Å
Cell c
12.0187
Å
α angle
107.06
°
β angle
88.87
°
γ angle
100.87
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
BaAl2H10C2O13
Ba
2.00 · 3.6%
Al
4.00 · 7.1%
H
20.00 · 35.7%
C
4.00 · 7.1%
O
26.00 · 46.4%
Energy & Stability
Energy above hull
0.3207
eV/atom
Formation energy
-1.7078
eV/atom
Corrected total energy
-345.0706
eV
Raw total energy
-326.8111
eV
Electronic Structure
Indirect band gap
0.2189
eV
Direct band gap
0.2189
eV
DOS at Fermi level
4.9884
Total magnetisation
4.0864
μB
Additional Information
Prototype ID
AB2C2D10E13_3_spg2
Decomposition
AlHO2 BaCO3 H2O CO2
Computed at
2023-05-20 20:25:32.148840
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: agm005276393).
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
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005276393
data_agm005276393
_cell_length_a 5.48146
_cell_length_b 11.12572
_cell_length_c 12.01867
_cell_angle_alpha 107.05625
_cell_angle_beta 88.86732
_cell_angle_gamma 100.86974
_cell_volume 687.65738
_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 0.17510 0.32040 0.22126 1.00000
Ba2 Ba 0.82490 0.67960 0.77874 1.00000
Al1 Al 0.50000 0.50000 0.00000 1.00000
Al2 Al 0.00000 0.50000 0.00000 1.00000
Al3 Al 0.00000 0.50000 0.50000 1.00000
Al4 Al 0.50000 0.50000 0.50000 1.00000
H1 H 0.75420 0.76454 0.45224 1.00000
H2 H 0.24580 0.23546 0.54776 1.00000
H3 H 0.77238 0.56899 0.08906 1.00000
H4 H 0.22762 0.43101 0.91094 1.00000
H5 H 0.08712 0.04520 0.38502 1.00000
H6 H 0.91288 0.95480 0.61498 1.00000
H7 H 0.68263 0.13983 0.73424 1.00000
H8 H 0.31737 0.86017 0.26576 1.00000
H9 H 0.75201 0.08223 0.38697 1.00000
H10 H 0.24799 0.91777 0.61303 1.00000
H11 H 0.13509 0.77095 0.32102 1.00000
H12 H 0.86491 0.22905 0.67898 1.00000
H13 H 0.21548 0.41546 0.63978 1.00000
H14 H 0.78452 0.58454 0.36022 1.00000
H15 H 0.36277 0.23319 0.66286 1.00000
H16 H 0.63723 0.76681 0.33714 1.00000
H17 H 0.00297 0.98305 0.38512 1.00000
H18 H 0.99703 0.01695 0.61488 1.00000
H19 H 0.28588 0.63142 0.17106 1.00000
H20 H 0.71412 0.36858 0.82894 1.00000
C1 C 0.67396 0.30719 0.07550 1.00000
C2 C 0.32604 0.69281 0.92450 1.00000
C3 C 0.65040 0.24302 0.41700 1.00000
C4 C 0.34960 0.75698 0.58300 1.00000
O1 O 0.26166 0.54458 0.11509 1.00000
O2 O 0.73834 0.45542 0.88491 1.00000
O3 O 0.48348 0.34602 0.04213 1.00000
O4 O 0.51652 0.65398 0.95787 1.00000
O5 O 0.64366 0.23638 0.14248 1.00000
O6 O 0.35634 0.76362 0.85752 1.00000
O7 O 0.87846 0.29597 0.42629 1.00000
O8 O 0.12154 0.70403 0.57371 1.00000
O9 O 0.46154 0.29629 0.43141 1.00000
O10 O 0.53846 0.70371 0.56859 1.00000
O11 O 0.59450 0.11213 0.38799 1.00000
O12 O 0.40550 0.88787 0.61201 1.00000
O13 O 0.89671 0.34525 0.04159 1.00000
O14 O 0.10329 0.65475 0.95841 1.00000
O15 O 0.74672 0.50192 0.59706 1.00000
O16 O 0.25328 0.49808 0.40294 1.00000
O17 O 0.23666 0.05921 0.90717 1.00000
O18 O 0.76334 0.94079 0.09283 1.00000
O19 O 0.76016 0.51278 0.39296 1.00000
O20 O 0.23984 0.48722 0.60704 1.00000
O21 O 0.96595 0.00216 0.13881 1.00000
O22 O 0.03405 0.99784 0.86119 1.00000
O23 O 0.20183 0.23085 0.62648 1.00000
O24 O 0.79817 0.76915 0.37352 1.00000
O25 O 0.30020 0.78067 0.28635 1.00000
O26 O 0.69980 0.21933 0.71365 1.00000
