Rb4Sm6OsI14
Alexandria ALEXAlex-ID: agm021828895 · Space group: P4/mnc (#128)
Basic Information
Formula
Rb4Sm6OsI14
Alex-ID
agm021828895
Elements
4
Sites
50
Space group
P4/mnc (#128)
Crystal system
tetragonal
Volume
2,285.17
ų
Cell a
9.9840
Å
Cell b
9.9840
Å
Cell c
22.9251
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Rb4Sm6OsI14
Rb
8.00 · 16.0%
Sm
12.00 · 24.0%
Os
2.00 · 4.0%
I
28.00 · 56.0%
Energy & Stability
Energy above hull
0.0029
eV/atom
Formation energy
-1.3114
eV/atom
Corrected total energy
-195.8577
eV
Raw total energy
-195.8577
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.5330
Total magnetisation
4.2135
μB
Additional Information
Prototype ID
AB4C6D14_2_spg128
Decomposition
Rb4Sm6OsI14
Computed at
2024-09-30 10:50:27.930204
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: agm021828895).
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 agm021828895
data_agm021828895
_cell_length_a 9.98398
_cell_length_b 9.98398
_cell_length_c 22.92512
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2285.17108
_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 0.16682 0.66682 0.25000 1.00000
Rb2 Rb 0.83318 0.33318 0.75000 1.00000
Rb3 Rb 0.83318 0.33318 0.25000 1.00000
Rb4 Rb 0.33318 0.16682 0.75000 1.00000
Rb5 Rb 0.66682 0.83318 0.75000 1.00000
Rb6 Rb 0.66682 0.83318 0.25000 1.00000
Rb7 Rb 0.33318 0.16682 0.25000 1.00000
Rb8 Rb 0.16682 0.66682 0.75000 1.00000
Sm1 Sm 0.00000 0.00000 0.12097 1.00000
Sm2 Sm 0.90852 0.73533 0.00000 1.00000
Sm3 Sm 0.50000 0.50000 0.62097 1.00000
Sm4 Sm 0.59148 0.23533 0.50000 1.00000
Sm5 Sm 0.40852 0.76467 0.50000 1.00000
Sm6 Sm 0.23533 0.40852 0.50000 1.00000
Sm7 Sm 0.73533 0.09148 0.00000 1.00000
Sm8 Sm 0.76467 0.59148 0.50000 1.00000
Sm9 Sm 0.09148 0.26467 0.00000 1.00000
Sm10 Sm 0.00000 0.00000 0.87903 1.00000
Sm11 Sm 0.26467 0.90852 0.00000 1.00000
Sm12 Sm 0.50000 0.50000 0.37903 1.00000
Os1 Os 0.50000 0.50000 0.50000 1.00000
Os2 Os 0.00000 0.00000 0.00000 1.00000
I1 I 0.00000 0.00000 0.26604 1.00000
I2 I 0.19731 0.39592 0.36169 1.00000
I3 I 0.10408 0.30269 0.13831 1.00000
I4 I 0.89592 0.69731 0.13831 1.00000
I5 I 0.80269 0.60408 0.63831 1.00000
I6 I 0.30590 0.09509 0.50000 1.00000
I7 I 0.69731 0.10408 0.86169 1.00000
I8 I 0.89592 0.69731 0.86169 1.00000
I9 I 0.50000 0.50000 0.23396 1.00000
I10 I 0.60408 0.19731 0.36169 1.00000
I11 I 0.59509 0.80590 0.00000 1.00000
I12 I 0.40491 0.19410 0.00000 1.00000
I13 I 0.39592 0.80269 0.36169 1.00000
I14 I 0.19731 0.39592 0.63831 1.00000
I15 I 0.30269 0.89592 0.86169 1.00000
I16 I 0.80590 0.40491 0.00000 1.00000
I17 I 0.09509 0.69410 0.50000 1.00000
I18 I 0.19410 0.59509 0.00000 1.00000
I19 I 0.69410 0.90491 0.50000 1.00000
I20 I 0.69731 0.10408 0.13831 1.00000
I21 I 0.50000 0.50000 0.76604 1.00000
I22 I 0.39592 0.80269 0.63831 1.00000
I23 I 0.80269 0.60408 0.36169 1.00000
I24 I 0.60408 0.19731 0.63831 1.00000
I25 I 0.90491 0.30590 0.50000 1.00000
I26 I 0.30269 0.89592 0.13831 1.00000
I27 I 0.10408 0.30269 0.86169 1.00000
I28 I 0.00000 0.00000 0.73396 1.00000
