RbLa6OsI10
Alexandria ALEXAlex-ID: agm022569716 · Space group: Pnma (#62)
Basic Information
Formula
RbLa6OsI10
Alex-ID
agm022569716
Elements
4
Sites
72
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
3,220.93
ų
Cell a
14.0254
Å
Cell b
14.4541
Å
Cell c
15.8882
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
RbLa6OsI10
Rb
4.00 · 5.6%
La
24.00 · 33.3%
Os
4.00 · 5.6%
I
40.00 · 55.6%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.3133
eV/atom
Corrected total energy
-323.6128
eV
Raw total energy
-323.6128
eV
Electronic Structure
Indirect band gap
0.0488
eV
Direct band gap
0.0675
eV
DOS at Fermi level
42.8699
Total magnetisation
2.6454
μB
Additional Information
Prototype ID
ABC6D10_2_spg62
Decomposition
RbLa6OsI10
Computed at
2024-11-12 12:45:09.127865
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: agm022569716).
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 agm022569716
data_agm022569716
_cell_length_a 14.02545
_cell_length_b 14.45405
_cell_length_c 15.88823
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 3220.93469
_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 0.46913 0.43735 1.00000
Rb2 Rb 0.75000 0.96913 0.06265 1.00000
Rb3 Rb 0.75000 0.53087 0.56265 1.00000
Rb4 Rb 0.25000 0.03087 0.93735 1.00000
La1 La 0.60527 0.37707 0.05735 1.00000
La2 La 0.39473 0.87707 0.44265 1.00000
La3 La 0.75000 0.60628 0.98671 1.00000
La4 La 0.60527 0.12293 0.55735 1.00000
La5 La 0.25000 0.39372 0.01329 1.00000
La6 La 0.89372 0.61658 0.20396 1.00000
La7 La 0.39473 0.62293 0.94265 1.00000
La8 La 0.10628 0.38342 0.79604 1.00000
La9 La 0.39372 0.11658 0.29604 1.00000
La10 La 0.25000 0.60886 0.72618 1.00000
La11 La 0.60628 0.88342 0.70396 1.00000
La12 La 0.25000 0.10628 0.51329 1.00000
La13 La 0.10527 0.62293 0.94265 1.00000
La14 La 0.75000 0.10886 0.77382 1.00000
La15 La 0.89372 0.88342 0.70396 1.00000
La16 La 0.89473 0.37707 0.05735 1.00000
La17 La 0.60628 0.61658 0.20396 1.00000
La18 La 0.89473 0.12293 0.55735 1.00000
La19 La 0.39372 0.38342 0.79604 1.00000
La20 La 0.75000 0.39114 0.27382 1.00000
La21 La 0.25000 0.89114 0.22618 1.00000
La22 La 0.75000 0.89372 0.48671 1.00000
La23 La 0.10527 0.87707 0.44265 1.00000
La24 La 0.10628 0.11658 0.29604 1.00000
Os1 Os 0.25000 0.50247 0.87097 1.00000
Os2 Os 0.75000 0.00247 0.62903 1.00000
Os3 Os 0.75000 0.49753 0.12903 1.00000
Os4 Os 0.25000 0.99753 0.37097 1.00000
I1 I 0.91857 0.49657 0.87778 1.00000
I2 I 0.41067 0.76442 0.78574 1.00000
I3 I 0.57755 0.74965 0.03708 1.00000
I4 I 0.75000 0.22805 0.96826 1.00000
I5 I 0.92245 0.74965 0.03708 1.00000
I6 I 0.75000 0.77556 0.28272 1.00000
I7 I 0.58143 0.49657 0.87778 1.00000
I8 I 0.25000 0.22444 0.71728 1.00000
I9 I 0.25000 0.27556 0.21728 1.00000
I10 I 0.75000 0.27195 0.46826 1.00000
I11 I 0.41067 0.73558 0.28574 1.00000
I12 I 0.91067 0.23558 0.21426 1.00000
I13 I 0.41798 0.49865 0.62319 1.00000
I14 I 0.91857 0.00343 0.37778 1.00000
I15 I 0.08143 0.99657 0.62222 1.00000
I16 I 0.58143 0.00343 0.37778 1.00000
I17 I 0.08202 0.00135 0.12319 1.00000
I18 I 0.58933 0.23558 0.21426 1.00000
I19 I 0.07755 0.25035 0.96292 1.00000
I20 I 0.25000 0.72805 0.53174 1.00000
I21 I 0.41798 0.00135 0.12319 1.00000
I22 I 0.91798 0.50135 0.37681 1.00000
I23 I 0.91067 0.26442 0.71426 1.00000
I24 I 0.41857 0.50343 0.12222 1.00000
I25 I 0.91798 0.99865 0.87681 1.00000
I26 I 0.08202 0.49865 0.62319 1.00000
I27 I 0.25000 0.77195 0.03174 1.00000
I28 I 0.08933 0.76442 0.78574 1.00000
I29 I 0.08933 0.73558 0.28574 1.00000
I30 I 0.57755 0.75035 0.53708 1.00000
I31 I 0.42245 0.25035 0.96292 1.00000
I32 I 0.92245 0.75035 0.53708 1.00000
I33 I 0.41857 0.99657 0.62222 1.00000
I34 I 0.58202 0.99865 0.87681 1.00000
I35 I 0.58933 0.26442 0.71426 1.00000
I36 I 0.75000 0.72444 0.78272 1.00000
I37 I 0.42245 0.24965 0.46292 1.00000
I38 I 0.58202 0.50135 0.37681 1.00000
I39 I 0.08143 0.50343 0.12222 1.00000
I40 I 0.07755 0.24965 0.46292 1.00000
