RbMnAs2(HO4)2
Alexandria ALEXAlex-ID: agm006325255 · Space group: C2/c (#15)
Basic Information
Formula
RbMnAs2(HO4)2
Alex-ID
agm006325255
Elements
5
Sites
84
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
1,193.91
ų
Cell a
8.6835
Å
Cell b
8.6805
Å
Cell c
18.9601
Å
α angle
80.05
°
β angle
99.98
°
γ angle
121.54
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
RbMnAs2(HO4)2
Rb
6.00 · 7.1%
Mn
6.00 · 7.1%
As
12.00 · 14.3%
H
12.00 · 14.3%
O
48.00 · 57.1%
Energy & Stability
Energy above hull
0.0035
eV/atom
Formation energy
-1.7861
eV/atom
Corrected total energy
-543.5165
eV
Raw total energy
-499.7215
eV
Electronic Structure
Indirect band gap
0.8057
eV
Direct band gap
0.8057
eV
DOS at Fermi level
-0.1810
Total magnetisation
24.0000
μB
Additional Information
Prototype ID
ABC2D2E8_30_spg167
Decomposition
Mn(AsO3)2 MnAsH2O5 RbAs(HO2)2 RbMn8O16 RbO12
Computed at
2024-08-27 13:15:12.539158
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: agm006325255).
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 agm006325255
data_agm006325255
_cell_length_a 8.68355
_cell_length_b 8.68051
_cell_length_c 18.96009
_cell_angle_alpha 80.05406
_cell_angle_beta 99.98402
_cell_angle_gamma 121.53572
_cell_volume 1193.90914
_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 0.75373 0.25340 0.25001 1.00000
Rb2 Rb 0.24627 0.74660 0.74999 1.00000
Rb3 Rb 0.82188 0.17865 0.49001 1.00000
Rb4 Rb 0.32078 0.67886 0.98985 1.00000
Rb5 Rb 0.17812 0.82135 0.50999 1.00000
Rb6 Rb 0.67922 0.32114 0.01015 1.00000
Mn1 Mn 0.42089 0.59249 0.23998 1.00000
Mn2 Mn 0.90687 0.08019 0.73990 1.00000
Mn3 Mn 0.57911 0.40751 0.76002 1.00000
Mn4 Mn 0.09313 0.91981 0.26010 1.00000
Mn5 Mn 0.50000 0.50000 0.50000 1.00000
Mn6 Mn 0.00000 0.00000 0.00000 1.00000
As1 As 0.75518 0.77698 0.36172 1.00000
As2 As 0.22989 0.62268 0.36333 1.00000
As3 As 0.39735 0.25028 0.36228 1.00000
As4 As 0.24922 0.10309 0.86211 1.00000
As5 As 0.87697 0.27127 0.86331 1.00000
As6 As 0.72227 0.74582 0.86155 1.00000
As7 As 0.24482 0.22302 0.63828 1.00000
As8 As 0.77011 0.37732 0.63667 1.00000
As9 As 0.60265 0.74972 0.63772 1.00000
As10 As 0.75078 0.89691 0.13789 1.00000
As11 As 0.12303 0.72873 0.13669 1.00000
As12 As 0.27773 0.25418 0.13845 1.00000
H1 H 0.41592 0.99409 0.36456 1.00000
H2 H 0.00636 0.05928 0.36737 1.00000
H3 H 0.94464 0.58057 0.36114 1.00000
H4 H 0.91871 0.55655 0.86100 1.00000
H5 H 0.44009 0.49452 0.86732 1.00000
H6 H 0.50537 0.08458 0.86414 1.00000
H7 H 0.58408 0.00591 0.63544 1.00000
H8 H 0.99364 0.94072 0.63263 1.00000
H9 H 0.05536 0.41943 0.63886 1.00000
H10 H 0.08129 0.44345 0.13900 1.00000
H11 H 0.55991 0.50548 0.13268 1.00000
H12 H 0.49463 0.91542 0.13586 1.00000
O1 O 0.70468 0.63331 0.43842 1.00000
O2 O 0.35355 0.63482 0.44333 1.00000
O3 O 0.36429 0.29445 0.44126 1.00000
O4 O 0.20558 0.13560 0.94130 1.00000
O5 O 0.86597 0.14834 0.94338 1.00000
O6 O 0.86607 0.79599 0.93828 1.00000
O7 O 0.29532 0.36669 0.56158 1.00000
O8 O 0.64645 0.36518 0.55667 1.00000
O9 O 0.63571 0.70555 0.55874 1.00000
O10 O 0.79442 0.86440 0.05870 1.00000
O11 O 0.13403 0.85166 0.05662 1.00000
O12 O 0.13393 0.20401 0.06172 1.00000
O13 O 0.58431 0.78572 0.30329 1.00000
O14 O 0.22483 0.49539 0.30125 1.00000
O15 O 0.52263 0.42174 0.30201 1.00000
O16 O 0.07731 0.97823 0.80179 1.00000
O17 O 0.00409 0.27643 0.80114 1.00000
O18 O 0.71379 0.91692 0.80325 1.00000
O19 O 0.41569 0.21428 0.69671 1.00000
O20 O 0.77517 0.50461 0.69875 1.00000
O21 O 0.47737 0.57826 0.69799 1.00000
O22 O 0.92269 0.02177 0.19821 1.00000
O23 O 0.99591 0.72357 0.19886 1.00000
O24 O 0.28621 0.08308 0.19675 1.00000
O25 O 0.88398 0.00236 0.38736 1.00000
O26 O 0.99532 0.49812 0.38098 1.00000
O27 O 0.50430 0.11881 0.38620 1.00000
O28 O 0.38043 0.99579 0.88555 1.00000
O29 O 0.00130 0.50607 0.88083 1.00000
O30 O 0.49693 0.61724 0.88709 1.00000
O31 O 0.11602 0.99764 0.61264 1.00000
O32 O 0.00468 0.50188 0.61902 1.00000
O33 O 0.49570 0.88119 0.61380 1.00000
O34 O 0.61957 0.00421 0.11445 1.00000
O35 O 0.99870 0.49393 0.11917 1.00000
O36 O 0.50307 0.38276 0.11291 1.00000
O37 O 0.33542 0.77064 0.17166 1.00000
O38 O 0.24453 0.40130 0.17522 1.00000
O39 O 0.60330 0.67551 0.17175 1.00000
O40 O 0.82389 0.89738 0.67174 1.00000
O41 O 0.09774 0.25638 0.67498 1.00000
O42 O 0.72849 0.16505 0.67167 1.00000
O43 O 0.66458 0.22936 0.82834 1.00000
O44 O 0.75547 0.59870 0.82478 1.00000
O45 O 0.39670 0.32449 0.82825 1.00000
O46 O 0.17611 0.10262 0.32826 1.00000
O47 O 0.90226 0.74362 0.32502 1.00000
O48 O 0.27151 0.83495 0.32833 1.00000
