RbMn3H8Br7O4
Alexandria ALEXAlex-ID: agm006309549 · Space group: P2_1/m (#11)
Basic Information
Formula
RbMn3H8Br7O4
Alex-ID
agm006309549
Elements
5
Sites
46
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
894.71
ų
Cell a
16.6725
Å
Cell b
7.0297
Å
Cell c
7.7059
Å
α angle
82.16
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
RbMn3H8Br7O4
Rb
2.00 · 4.3%
Mn
6.00 · 13.0%
H
16.00 · 34.8%
Br
14.00 · 30.4%
O
8.00 · 17.4%
Energy & Stability
Energy above hull
0.0043
eV/atom
Formation energy
-1.2648
eV/atom
Corrected total energy
-230.0538
eV
Raw total energy
-214.3504
eV
Electronic Structure
Indirect band gap
3.0842
eV
Direct band gap
3.1574
eV
DOS at Fermi level
0.0000
Total magnetisation
30.0000
μB
Additional Information
Prototype ID
AB3C4D7E8_0_spg11
Decomposition
MnH2Br2O RbBr H2O
Computed at
2024-09-14 02:54:03.875732
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: agm006309549).
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 agm006309549
data_agm006309549
_cell_length_a 16.67248
_cell_length_b 7.02968
_cell_length_c 7.70591
_cell_angle_alpha 82.16100
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 894.71062
_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 0.25000 0.49761 0.14940 1.00000
Rb2 Rb 0.75000 0.50239 0.85060 1.00000
Mn1 Mn 0.09516 0.02544 0.33672 1.00000
Mn2 Mn 0.90484 0.97456 0.66328 1.00000
Mn3 Mn 0.59516 0.97456 0.66328 1.00000
Mn4 Mn 0.00000 0.50000 0.50000 1.00000
Mn5 Mn 0.40484 0.02544 0.33672 1.00000
Mn6 Mn 0.50000 0.50000 0.50000 1.00000
H1 H 0.75000 0.81344 0.22510 1.00000
H2 H 0.57076 0.78110 0.00007 1.00000
H3 H 0.16156 0.14641 0.00315 1.00000
H4 H 0.33844 0.14641 0.00315 1.00000
H5 H 0.20307 0.74660 0.73490 1.00000
H6 H 0.29693 0.74660 0.73490 1.00000
H7 H 0.07076 0.21890 0.99993 1.00000
H8 H 0.79693 0.25340 0.26510 1.00000
H9 H 0.66156 0.85359 0.99685 1.00000
H10 H 0.70307 0.25340 0.26510 1.00000
H11 H 0.83844 0.85359 0.99685 1.00000
H12 H 0.75000 0.02703 0.13407 1.00000
H13 H 0.25000 0.97297 0.86593 1.00000
H14 H 0.92924 0.78110 0.00007 1.00000
H15 H 0.42924 0.21890 0.99993 1.00000
H16 H 0.25000 0.18656 0.77490 1.00000
Br1 Br 0.86082 0.68392 0.48421 1.00000
Br2 Br 0.25000 0.89979 0.34950 1.00000
Br3 Br 0.13918 0.31608 0.51579 1.00000
Br4 Br 0.75000 0.10021 0.65050 1.00000
Br5 Br 0.95549 0.28173 0.81063 1.00000
Br6 Br 0.04451 0.71827 0.18937 1.00000
Br7 Br 0.55772 0.19334 0.34273 1.00000
Br8 Br 0.94228 0.19334 0.34273 1.00000
Br9 Br 0.44228 0.80666 0.65727 1.00000
Br10 Br 0.05772 0.80666 0.65727 1.00000
Br11 Br 0.45549 0.71827 0.18937 1.00000
Br12 Br 0.54451 0.28173 0.81063 1.00000
Br13 Br 0.36082 0.31608 0.51579 1.00000
Br14 Br 0.63918 0.68392 0.48421 1.00000
O1 O 0.75000 0.25205 0.18806 1.00000
O2 O 0.75000 0.89029 0.10856 1.00000
O3 O 0.61778 0.80964 0.92270 1.00000
O4 O 0.38222 0.19036 0.07730 1.00000
O5 O 0.88222 0.80964 0.92270 1.00000
O6 O 0.25000 0.74795 0.81194 1.00000
O7 O 0.11778 0.19036 0.07730 1.00000
O8 O 0.25000 0.10971 0.89144 1.00000
