AsH15RhO11
Alexandria ALEXAlex-ID: agm006735313 · Space group: Pmn2_1 (#31)
Basic Information
Formula
AsH15RhO11
Alex-ID
agm006735313
Elements
4
Sites
56
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
531.49
ų
Cell a
6.4591
Å
Cell b
7.1552
Å
Cell c
11.5001
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
AsH15RhO11
As
2.00 · 3.6%
H
30.00 · 53.6%
Rh
2.00 · 3.6%
O
22.00 · 39.3%
Energy & Stability
Energy above hull
0.0663
eV/atom
Formation energy
-1.3224
eV/atom
Corrected total energy
-304.3284
eV
Raw total energy
-288.8780
eV
Electronic Structure
Indirect band gap
1.1233
eV
Direct band gap
1.1483
eV
DOS at Fermi level
-0.0466
Total magnetisation
2.0000
μB
Additional Information
Prototype ID
ABC11D15_0_spg31
Decomposition
As3HO6 HRhO2 H2O RhO2
Computed at
2024-01-27 12:34:30.819500
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: agm006735313).
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 agm006735313
data_agm006735313
_cell_length_a 6.45908
_cell_length_b 7.15516
_cell_length_c 11.50014
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 531.48767
_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
As1 As 0.53529 0.50000 0.27579 1.00000
As2 As 0.46471 0.00000 0.77579 1.00000
H1 H 0.68908 0.00000 0.44678 1.00000
H2 H 0.31092 0.50000 0.94678 1.00000
H3 H 0.77447 0.00000 0.57924 1.00000
H4 H 0.22553 0.50000 0.07924 1.00000
H5 H 0.55426 0.88822 0.28918 1.00000
H6 H 0.55426 0.11178 0.28918 1.00000
H7 H 0.44574 0.61178 0.78918 1.00000
H8 H 0.44574 0.38822 0.78918 1.00000
H9 H 0.14876 0.68864 0.26768 1.00000
H10 H 0.14876 0.31136 0.26768 1.00000
H11 H 0.85124 0.81136 0.76768 1.00000
H12 H 0.85124 0.18864 0.76768 1.00000
H13 H 0.91274 0.75919 0.27899 1.00000
H14 H 0.91274 0.24081 0.27899 1.00000
H15 H 0.08726 0.74081 0.77899 1.00000
H16 H 0.08726 0.25919 0.77899 1.00000
H17 H 0.27072 0.79849 0.59917 1.00000
H18 H 0.27072 0.20151 0.59917 1.00000
H19 H 0.72928 0.70151 0.09917 1.00000
H20 H 0.72928 0.29849 0.09917 1.00000
H21 H 0.33885 0.69222 0.48306 1.00000
H22 H 0.33885 0.30778 0.48306 1.00000
H23 H 0.66115 0.80778 0.98306 1.00000
H24 H 0.66115 0.19222 0.98306 1.00000
H25 H 0.66769 0.50000 0.46433 1.00000
H26 H 0.33231 0.00000 0.96433 1.00000
H27 H 0.97718 0.61026 0.51212 1.00000
H28 H 0.97718 0.38974 0.51212 1.00000
H29 H 0.02282 0.88974 0.01212 1.00000
H30 H 0.02282 0.11026 0.01212 1.00000
Rh1 Rh 0.14791 0.00000 0.40197 1.00000
Rh2 Rh 0.85209 0.50000 0.90197 1.00000
O1 O 0.81511 0.00000 0.49639 1.00000
O2 O 0.18489 0.50000 0.99639 1.00000
O3 O 0.50933 0.00000 0.33517 1.00000
O4 O 0.49067 0.50000 0.83517 1.00000
O5 O 0.05923 0.80287 0.27791 1.00000
O6 O 0.05923 0.19713 0.27791 1.00000
O7 O 0.94077 0.69713 0.77791 1.00000
O8 O 0.94077 0.30287 0.77791 1.00000
O9 O 0.22836 0.77330 0.51517 1.00000
O10 O 0.22836 0.22670 0.51517 1.00000
O11 O 0.77164 0.72670 0.01517 1.00000
O12 O 0.77164 0.27330 0.01517 1.00000
O13 O 0.51695 0.50000 0.43151 1.00000
O14 O 0.48305 0.00000 0.93151 1.00000
O15 O 0.28202 0.50000 0.23470 1.00000
O16 O 0.71798 0.00000 0.73470 1.00000
O17 O 0.66498 0.30357 0.23281 1.00000
O18 O 0.66498 0.69643 0.23281 1.00000
O19 O 0.33502 0.19643 0.73281 1.00000
O20 O 0.33502 0.80357 0.73281 1.00000
O21 O 0.89551 0.50000 0.49001 1.00000
O22 O 0.10449 0.00000 0.99001 1.00000
