RbTbO2
Alexandria ALEXAlex-ID: agm071109740 · Space group: P4_332 (#212)
Basic Information
Formula
RbTbO2
Alex-ID
agm071109740
Elements
3
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,333.68
ų
Cell a
11.0074
Å
Cell b
11.0074
Å
Cell c
11.0074
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
RbTbO2
Rb
12.00 · 25.0%
Tb
12.00 · 25.0%
O
24.00 · 50.0%
Energy & Stability
Energy above hull
0.2646
eV/atom
Formation energy
-2.7688
eV/atom
Corrected total energy
-319.0984
eV
Raw total energy
-302.2434
eV
Electronic Structure
Indirect band gap
1.9263
eV
Direct band gap
1.9521
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0006
μB
Additional Information
Prototype ID
ABC2_11068_spg212
Decomposition
RbTbO2
Computed at
2024-08-07 04:41:41.061881
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: agm071109740).
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 agm071109740
data_agm071109740
_cell_length_a 11.00739
_cell_length_b 11.00739
_cell_length_c 11.00739
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1333.68353
_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 0.12500 0.29662 0.95338 1.00000
Rb2 Rb 0.37500 0.70338 0.45338 1.00000
Rb3 Rb 0.87500 0.79662 0.54662 1.00000
Rb4 Rb 0.62500 0.20338 0.04662 1.00000
Rb5 Rb 0.95338 0.12500 0.29662 1.00000
Rb6 Rb 0.45338 0.37500 0.70338 1.00000
Rb7 Rb 0.54662 0.87500 0.79662 1.00000
Rb8 Rb 0.04662 0.62500 0.20338 1.00000
Rb9 Rb 0.29662 0.95338 0.12500 1.00000
Rb10 Rb 0.70338 0.45338 0.37500 1.00000
Rb11 Rb 0.79662 0.54662 0.87500 1.00000
Rb12 Rb 0.20338 0.04662 0.62500 1.00000
Tb1 Tb 0.12500 0.61333 0.63667 1.00000
Tb2 Tb 0.37500 0.38667 0.13667 1.00000
Tb3 Tb 0.87500 0.11333 0.86333 1.00000
Tb4 Tb 0.62500 0.88667 0.36333 1.00000
Tb5 Tb 0.63667 0.12500 0.61333 1.00000
Tb6 Tb 0.13667 0.37500 0.38667 1.00000
Tb7 Tb 0.86333 0.87500 0.11333 1.00000
Tb8 Tb 0.36333 0.62500 0.88667 1.00000
Tb9 Tb 0.61333 0.63667 0.12500 1.00000
Tb10 Tb 0.38667 0.13667 0.37500 1.00000
Tb11 Tb 0.11333 0.86333 0.87500 1.00000
Tb12 Tb 0.88667 0.36333 0.62500 1.00000
O1 O 0.83765 0.06387 0.04777 1.00000
O2 O 0.66235 0.93613 0.54777 1.00000
O3 O 0.16235 0.56387 0.45223 1.00000
O4 O 0.33765 0.43613 0.95223 1.00000
O5 O 0.04777 0.83765 0.06387 1.00000
O6 O 0.54777 0.66235 0.93613 1.00000
O7 O 0.45223 0.16235 0.56387 1.00000
O8 O 0.95223 0.33765 0.43613 1.00000
O9 O 0.06387 0.04777 0.83765 1.00000
O10 O 0.93613 0.54777 0.66235 1.00000
O11 O 0.56387 0.45223 0.16235 1.00000
O12 O 0.43613 0.95223 0.33765 1.00000
O13 O 0.31387 0.58765 0.70223 1.00000
O14 O 0.18613 0.41235 0.20223 1.00000
O15 O 0.81387 0.91235 0.29777 1.00000
O16 O 0.68613 0.08765 0.79777 1.00000
O17 O 0.08765 0.79777 0.68613 1.00000
O18 O 0.91235 0.29777 0.81387 1.00000
O19 O 0.41235 0.20223 0.18613 1.00000
O20 O 0.58765 0.70223 0.31387 1.00000
O21 O 0.29777 0.81387 0.91235 1.00000
O22 O 0.79777 0.68613 0.08765 1.00000
O23 O 0.70223 0.31387 0.58765 1.00000
O24 O 0.20223 0.18613 0.41235 1.00000
