BaAl2H10C2O13
Alexandria ALEXAlex-ID: agm005266871 · Space group: P-1 (#2)
Basic Information
Formula
BaAl2H10C2O13
Alex-ID
agm005266871
Elements
5
Sites
56
Space group
P-1 (#2)
Crystal system
triclinic
Volume
528.06
ų
Cell a
5.7067
Å
Cell b
9.7762
Å
Cell c
10.5971
Å
α angle
115.69
°
β angle
95.39
°
γ angle
92.50
°
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
0.0065
eV/atom
Formation energy
-2.0221
eV/atom
Corrected total energy
-362.6690
eV
Raw total energy
-344.4095
eV
Electronic Structure
Indirect band gap
5.1294
eV
Direct band gap
5.1294
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C2D10E13_2_spg2
Decomposition
AlHO2 BaCO3 H2O CO2
Computed at
2023-05-20 05:17:01.897918
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: agm005266871).
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 agm005266871
data_agm005266871
_cell_length_a 5.70671
_cell_length_b 9.77617
_cell_length_c 10.59708
_cell_angle_alpha 115.69024
_cell_angle_beta 95.39242
_cell_angle_gamma 92.49611
_cell_volume 528.06464
_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 0.78772 0.86505 0.81790 1.00000
Ba2 Ba 0.21228 0.13495 0.18210 1.00000
Al1 Al 0.50000 0.00000 0.50000 1.00000
Al2 Al 0.00000 0.00000 0.50000 1.00000
Al3 Al 0.00000 0.50000 0.50000 1.00000
Al4 Al 0.50000 0.50000 0.50000 1.00000
H1 H 0.20251 0.78156 0.31501 1.00000
H2 H 0.79749 0.21844 0.68499 1.00000
H3 H 0.25281 0.70558 0.46932 1.00000
H4 H 0.74719 0.29442 0.53068 1.00000
H5 H 0.70595 0.79282 0.33220 1.00000
H6 H 0.29405 0.20718 0.66780 1.00000
H7 H 0.24116 0.28630 0.50519 1.00000
H8 H 0.75884 0.71370 0.49481 1.00000
H9 H 0.14828 0.74446 0.98945 1.00000
H10 H 0.85172 0.25554 0.01055 1.00000
H11 H 0.93192 0.78157 0.08110 1.00000
H12 H 0.06808 0.21843 0.91890 1.00000
H13 H 0.90854 0.47097 0.78001 1.00000
H14 H 0.09146 0.52903 0.21999 1.00000
H15 H 0.66510 0.43871 0.81847 1.00000
H16 H 0.33490 0.56129 0.18153 1.00000
H17 H 0.56557 0.67058 0.04679 1.00000
H18 H 0.43443 0.32942 0.95321 1.00000
H19 H 0.75059 0.58313 0.09375 1.00000
H20 H 0.24941 0.41687 0.90625 1.00000
C1 C 0.28438 0.95596 0.72216 1.00000
C2 C 0.71562 0.04404 0.27784 1.00000
C3 C 0.30822 0.59498 0.77190 1.00000
C4 C 0.69178 0.40502 0.22810 1.00000
O1 O 0.07519 0.96440 0.66482 1.00000
O2 O 0.92481 0.03560 0.33518 1.00000
O3 O 0.47554 0.96898 0.66662 1.00000
O4 O 0.52446 0.03102 0.33338 1.00000
O5 O 0.30363 0.93409 0.83305 1.00000
O6 O 0.69637 0.06591 0.16695 1.00000
O7 O 0.09308 0.57033 0.70656 1.00000
O8 O 0.90692 0.42967 0.29344 1.00000
O9 O 0.49206 0.57795 0.70403 1.00000
O10 O 0.50794 0.42205 0.29597 1.00000
O11 O 0.33966 0.63396 0.90524 1.00000
O12 O 0.66034 0.36604 0.09476 1.00000
O13 O 0.22528 0.86565 0.41222 1.00000
O14 O 0.77472 0.13435 0.58778 1.00000
O15 O 0.25633 0.61997 0.49417 1.00000
O16 O 0.74367 0.38003 0.50583 1.00000
O17 O 0.72889 0.85105 0.43592 1.00000
O18 O 0.27111 0.14895 0.56408 1.00000
O19 O 0.23348 0.35775 0.46066 1.00000
O20 O 0.76652 0.64225 0.53934 1.00000
O21 O 0.03688 0.82427 0.03485 1.00000
O22 O 0.96312 0.17573 0.96515 1.00000
O23 O 0.82639 0.40937 0.81933 1.00000
O24 O 0.17361 0.59063 0.18067 1.00000
O25 O 0.69139 0.68395 0.12405 1.00000
O26 O 0.30861 0.31605 0.87595 1.00000
