RbInAs2O7
Alexandria ALEXAlex-ID: agm005266445 · Space group: P-1 (#2)
Basic Information
Formula
RbInAs2O7
Alex-ID
agm005266445
Elements
4
Sites
44
Space group
P-1 (#2)
Crystal system
triclinic
Volume
731.64
ų
Cell a
8.0198
Å
Cell b
8.8639
Å
Cell c
10.7019
Å
α angle
91.06
°
β angle
90.01
°
γ angle
105.87
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
RbInAs2O7
Rb
4.00 · 9.1%
In
4.00 · 9.1%
As
8.00 · 18.2%
O
28.00 · 63.6%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.9197
eV/atom
Corrected total energy
-275.4409
eV
Raw total energy
-255.7768
eV
Electronic Structure
Indirect band gap
2.5513
eV
Direct band gap
2.5565
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2533
μB
Additional Information
Prototype ID
ABC2D7_99_spg2
Decomposition
RbInAs2O7
Computed at
2023-04-17 02:27:46.925424
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: agm005266445).
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 agm005266445
data_agm005266445
_cell_length_a 8.01978
_cell_length_b 8.86389
_cell_length_c 10.70191
_cell_angle_alpha 91.05781
_cell_angle_beta 90.00633
_cell_angle_gamma 105.86738
_cell_volume 731.63886
_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 0.31104 0.93982 0.18559 1.00000
Rb2 Rb 0.68896 0.06018 0.81441 1.00000
Rb3 Rb 0.66416 0.54279 0.68023 1.00000
Rb4 Rb 0.33584 0.45721 0.31977 1.00000
In1 In 0.73709 0.76861 0.10200 1.00000
In2 In 0.26197 0.74085 0.59606 1.00000
In3 In 0.73803 0.25915 0.40394 1.00000
In4 In 0.26291 0.23139 0.89800 1.00000
As1 As 0.05438 0.79912 0.86963 1.00000
As2 As 0.65368 0.84908 0.42557 1.00000
As3 As 0.37492 0.67033 0.89869 1.00000
As4 As 0.07015 0.32762 0.64025 1.00000
As5 As 0.94562 0.20088 0.13037 1.00000
As6 As 0.62508 0.32967 0.10131 1.00000
As7 As 0.34632 0.15092 0.57443 1.00000
As8 As 0.92985 0.67238 0.35975 1.00000
O1 O 0.15575 0.26083 0.08052 1.00000
O2 O 0.14279 0.19259 0.54158 1.00000
O3 O 0.04663 0.76886 0.71117 1.00000
O4 O 0.69053 0.03347 0.48551 1.00000
O5 O 0.95337 0.23114 0.28883 1.00000
O6 O 0.12525 0.66439 0.41609 1.00000
O7 O 0.57466 0.22277 0.23458 1.00000
O8 O 0.49726 0.28441 0.49160 1.00000
O9 O 0.60359 0.82014 0.27045 1.00000
O10 O 0.04379 0.25033 0.78705 1.00000
O11 O 0.50274 0.71559 0.50840 1.00000
O12 O 0.17030 0.97547 0.92878 1.00000
O13 O 0.95621 0.74967 0.21295 1.00000
O14 O 0.39641 0.17986 0.72955 1.00000
O15 O 0.76771 0.50387 0.36830 1.00000
O16 O 0.39700 0.48585 0.88316 1.00000
O17 O 0.84631 0.34167 0.06241 1.00000
O18 O 0.87475 0.33561 0.58391 1.00000
O19 O 0.50477 0.22055 0.98293 1.00000
O20 O 0.42534 0.77723 0.76542 1.00000
O21 O 0.15369 0.65833 0.93759 1.00000
O22 O 0.60300 0.51415 0.11684 1.00000
O23 O 0.30947 0.96653 0.51449 1.00000
O24 O 0.23229 0.49613 0.63170 1.00000
O25 O 0.84425 0.73917 0.91948 1.00000
O26 O 0.49523 0.77945 0.01707 1.00000
O27 O 0.85721 0.80741 0.45842 1.00000
O28 O 0.82970 0.02453 0.07122 1.00000
