RbNa2Sc(Ge2O5)3
Alexandria ALEXAlex-ID: agm010371925 · Space group: Imma (#74)
Basic Information
Formula
RbNa2Sc(Ge2O5)3
Alex-ID
agm010371925
Elements
5
Sites
50
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
752.36
ų
Cell a
10.4742
Å
Cell b
10.4742
Å
Cell c
10.4742
Å
α angle
130.41
°
β angle
116.11
°
γ angle
84.93
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
RbNa2Sc(Ge2O5)3
Rb
2.00 · 4.0%
Na
4.00 · 8.0%
Sc
2.00 · 4.0%
Ge
12.00 · 24.0%
O
30.00 · 60.0%
Energy & Stability
Energy above hull
0.0073
eV/atom
Formation energy
-2.3462
eV/atom
Corrected total energy
-341.3399
eV
Raw total energy
-320.2712
eV
Electronic Structure
Indirect band gap
3.0339
eV
Direct band gap
3.0339
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC2D6E15_2_spg74
Decomposition
Rb4Ge9O20 Na2GeO3 Na4Ge9O20 NaSc(GeO3)2
Computed at
2024-08-24 23:54:54.553769
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: agm010371925).
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 agm010371925
data_agm010371925
_cell_length_a 10.47421
_cell_length_b 10.47421
_cell_length_c 10.47421
_cell_angle_alpha 130.41394
_cell_angle_beta 116.10543
_cell_angle_gamma 84.93249
_cell_volume 752.36083
_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 0.56277 0.75000 0.81277 1.00000
Rb2 Rb 0.43723 0.25000 0.18723 1.00000
Na1 Na 0.75100 0.75100 0.50000 1.00000
Na2 Na 0.24900 0.24900 0.50000 1.00000
Na3 Na 0.75100 0.25100 0.00000 1.00000
Na4 Na 0.24900 0.74900 0.00000 1.00000
Sc1 Sc 0.00000 0.00000 0.00000 1.00000
Sc2 Sc 0.50000 0.50000 0.00000 1.00000
Ge1 Ge 0.83772 0.18044 0.30052 1.00000
Ge2 Ge 0.11701 0.85198 0.26503 1.00000
Ge3 Ge 0.62009 0.96280 0.30052 1.00000
Ge4 Ge 0.08695 0.35198 0.73497 1.00000
Ge5 Ge 0.91305 0.64802 0.26503 1.00000
Ge6 Ge 0.16228 0.46280 0.34271 1.00000
Ge7 Ge 0.16228 0.81956 0.69948 1.00000
Ge8 Ge 0.88299 0.14802 0.73497 1.00000
Ge9 Ge 0.37991 0.68044 0.34271 1.00000
Ge10 Ge 0.37991 0.03720 0.69948 1.00000
Ge11 Ge 0.83772 0.53720 0.65729 1.00000
Ge12 Ge 0.62009 0.31956 0.65729 1.00000
O1 O 0.49729 0.59307 0.25241 1.00000
O2 O 0.00116 0.19786 0.47468 1.00000
O3 O 0.50271 0.40693 0.74759 1.00000
O4 O 0.89341 0.06163 0.83178 1.00000
O5 O 0.00116 0.52648 0.80330 1.00000
O6 O 0.15934 0.25512 0.25241 1.00000
O7 O 0.67543 0.04720 0.22263 1.00000
O8 O 0.15934 0.90693 0.90422 1.00000
O9 O 0.72986 0.56163 0.16822 1.00000
O10 O 0.77682 0.30214 0.80330 1.00000
O11 O 0.32457 0.95280 0.77737 1.00000
O12 O 0.10659 0.93837 0.16822 1.00000
O13 O 0.49729 0.24488 0.90422 1.00000
O14 O 0.99884 0.47352 0.19670 1.00000
O15 O 0.84066 0.74488 0.74759 1.00000
O16 O 0.19247 0.60673 0.58575 1.00000
O17 O 0.99884 0.80214 0.52532 1.00000
O18 O 0.52098 0.10673 0.41425 1.00000
O19 O 0.84066 0.09307 0.09578 1.00000
O20 O 0.32457 0.54720 0.37177 1.00000
O21 O 0.94147 0.75000 0.19147 1.00000
O22 O 0.50271 0.75512 0.09578 1.00000
O23 O 0.67543 0.45280 0.62823 1.00000
O24 O 0.05853 0.25000 0.80853 1.00000
O25 O 0.22318 0.02648 0.52532 1.00000
O26 O 0.77682 0.97352 0.47468 1.00000
O27 O 0.22318 0.69786 0.19670 1.00000
O28 O 0.47902 0.89327 0.58575 1.00000
O29 O 0.27014 0.43837 0.83178 1.00000
O30 O 0.80753 0.39327 0.41425 1.00000
