RbGaBAs2HO9
Alexandria ALEXAlex-ID: agm006348653 · Space group: P2_1/c (#14)
Basic Information
Formula
RbGaBAs2HO9
Alex-ID
agm006348653
Elements
6
Sites
60
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
841.15
ų
Cell a
9.8819
Å
Cell b
8.7223
Å
Cell c
10.0984
Å
α angle
90.00
°
β angle
104.90
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
RbGaBAs2HO9
Rb
4.00 · 6.7%
Ga
4.00 · 6.7%
B
4.00 · 6.7%
As
8.00 · 13.3%
H
4.00 · 6.7%
O
36.00 · 60.0%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.0486
eV/atom
Corrected total energy
-394.2639
eV
Raw total energy
-368.9814
eV
Electronic Structure
Indirect band gap
3.1869
eV
Direct band gap
3.1869
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABCDE2F9_2_spg14
Decomposition
RbGaBAs2HO9
Computed at
2024-12-19 04:47:23
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: agm006348653).
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 agm006348653
data_agm006348653
_cell_length_a 9.88192
_cell_length_b 8.72232
_cell_length_c 10.09835
_cell_angle_alpha 90.00000
_cell_angle_beta 104.89921
_cell_angle_gamma 90.00000
_cell_volume 841.14647
_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
Rb1 Rb 0.81710 0.39149 0.93673 1.00000
Rb2 Rb 0.18290 0.89149 0.56327 1.00000
Rb3 Rb 0.18290 0.60851 0.06327 1.00000
Rb4 Rb 0.81710 0.10851 0.43673 1.00000
Ga1 Ga 0.79996 0.83781 0.05676 1.00000
Ga2 Ga 0.20004 0.33781 0.44324 1.00000
Ga3 Ga 0.20004 0.16219 0.94324 1.00000
Ga4 Ga 0.79996 0.66219 0.55676 1.00000
B1 B 0.66800 0.06040 0.80048 1.00000
B2 B 0.33200 0.56040 0.69952 1.00000
B3 B 0.33200 0.93960 0.19952 1.00000
B4 B 0.66800 0.43960 0.30048 1.00000
As1 As 0.93262 0.94271 0.79511 1.00000
As2 As 0.06738 0.44271 0.70489 1.00000
As3 As 0.06738 0.05729 0.20489 1.00000
As4 As 0.93262 0.55729 0.29511 1.00000
As5 As 0.41535 0.24108 0.74003 1.00000
As6 As 0.58465 0.74108 0.75997 1.00000
As7 As 0.58465 0.75892 0.25997 1.00000
As8 As 0.41535 0.25892 0.24003 1.00000
H1 H 0.61479 0.04391 0.98636 1.00000
H2 H 0.38521 0.54391 0.51364 1.00000
H3 H 0.38521 0.95609 0.01364 1.00000
H4 H 0.61479 0.45609 0.48636 1.00000
O1 O 0.80366 0.08690 0.76899 1.00000
O2 O 0.19634 0.58690 0.73101 1.00000
O3 O 0.19634 0.91310 0.23101 1.00000
O4 O 0.80366 0.41310 0.26899 1.00000
O5 O 0.58317 0.93528 0.71935 1.00000
O6 O 0.41683 0.43528 0.78065 1.00000
O7 O 0.41683 0.06472 0.28065 1.00000
O8 O 0.58317 0.56472 0.21935 1.00000
O9 O 0.89780 0.84609 0.64249 1.00000
O10 O 0.10220 0.34609 0.85751 1.00000
O11 O 0.10220 0.15391 0.35751 1.00000
O12 O 0.89780 0.65391 0.14249 1.00000
O13 O 0.59386 0.20811 0.76414 1.00000
O14 O 0.40614 0.70811 0.73586 1.00000
O15 O 0.40614 0.79189 0.23586 1.00000
O16 O 0.59386 0.29189 0.26414 1.00000
O17 O 0.32813 0.19885 0.57619 1.00000
O18 O 0.67187 0.69885 0.92381 1.00000
O19 O 0.67187 0.80115 0.42381 1.00000
O20 O 0.32813 0.30115 0.07619 1.00000
O21 O 0.36021 0.13198 0.85583 1.00000
O22 O 0.63979 0.63198 0.64417 1.00000
O23 O 0.63979 0.86802 0.14417 1.00000
O24 O 0.36021 0.36802 0.35583 1.00000
O25 O 0.08958 0.02735 0.80137 1.00000
O26 O 0.91042 0.52735 0.69863 1.00000
O27 O 0.91042 0.97265 0.19863 1.00000
O28 O 0.08958 0.47265 0.30137 1.00000
O29 O 0.93360 0.83643 0.93752 1.00000
O30 O 0.06640 0.33643 0.56248 1.00000
O31 O 0.06640 0.16357 0.06248 1.00000
O32 O 0.93360 0.66357 0.43752 1.00000
O33 O 0.69779 0.03307 0.95156 1.00000
O34 O 0.30221 0.53307 0.54844 1.00000
O35 O 0.30221 0.96693 0.04844 1.00000
O36 O 0.69779 0.46693 0.45156 1.00000
