Rb4SrNb6Se20O
Alexandria ALEXAlex-ID: agm010797673 · Space group: P6_322 (#182)
Basic Information
Formula
Rb4SrNb6Se20O
Alex-ID
agm010797673
Elements
5
Sites
64
Space group
P6_322 (#182)
Crystal system
hexagonal
Volume
1,764.30
ų
Cell a
9.8382
Å
Cell b
9.8382
Å
Cell c
21.0481
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Rb4SrNb6Se20O
Rb
8.00 · 12.5%
Sr
2.00 · 3.1%
Nb
12.00 · 18.8%
Se
40.00 · 62.5%
O
2.00 · 3.1%
Energy & Stability
Energy above hull
0.1010
eV/atom
Formation energy
-0.9064
eV/atom
Corrected total energy
-339.5097
eV
Raw total energy
-338.1051
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0090
eV
DOS at Fermi level
22.8824
Total magnetisation
7.5133
μB
Additional Information
Prototype ID
ABC4D6E20_0_spg182
Decomposition
NbSe3 Rb3Nb2Se11 Rb3NbSe4 SrNb2O6 SrSe
Computed at
2024-07-05 16:17:17.021583
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: agm010797673).
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 agm010797673
data_agm010797673
_cell_length_a 9.83819
_cell_length_b 9.83819
_cell_length_c 21.04807
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 1764.30234
_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 0.33333 0.66667 0.25000 1.00000
Rb2 Rb 0.66667 0.33333 0.75000 1.00000
Rb3 Rb 0.34080 0.34080 0.50000 1.00000
Rb4 Rb 0.00000 0.65920 0.50000 1.00000
Rb5 Rb 0.65920 0.00000 0.50000 1.00000
Rb6 Rb 0.65920 0.65920 0.00000 1.00000
Rb7 Rb 0.00000 0.34080 0.00000 1.00000
Rb8 Rb 0.34080 0.00000 0.00000 1.00000
Sr1 Sr 0.00000 0.00000 0.25000 1.00000
Sr2 Sr 0.00000 0.00000 0.75000 1.00000
Nb1 Nb 0.85497 0.33305 0.31768 1.00000
Nb2 Nb 0.47807 0.14503 0.31768 1.00000
Nb3 Nb 0.66695 0.52193 0.31768 1.00000
Nb4 Nb 0.33305 0.85497 0.68232 1.00000
Nb5 Nb 0.14503 0.47807 0.68232 1.00000
Nb6 Nb 0.52193 0.66695 0.68232 1.00000
Nb7 Nb 0.14503 0.66695 0.81768 1.00000
Nb8 Nb 0.52193 0.85497 0.81768 1.00000
Nb9 Nb 0.33305 0.47807 0.81768 1.00000
Nb10 Nb 0.66695 0.14503 0.18232 1.00000
Nb11 Nb 0.85497 0.52193 0.18232 1.00000
Nb12 Nb 0.47807 0.33305 0.18232 1.00000
Se1 Se 0.11115 0.46675 0.38713 1.00000
Se2 Se 0.35560 0.88885 0.38713 1.00000
Se3 Se 0.53325 0.64440 0.38713 1.00000
Se4 Se 0.46675 0.11115 0.61287 1.00000
Se5 Se 0.88885 0.35560 0.61287 1.00000
Se6 Se 0.64440 0.53325 0.61287 1.00000
Se7 Se 0.88885 0.53325 0.88713 1.00000
Se8 Se 0.64440 0.11115 0.88713 1.00000
Se9 Se 0.46675 0.35560 0.88713 1.00000
Se10 Se 0.53325 0.88885 0.11287 1.00000
Se11 Se 0.11115 0.64440 0.11287 1.00000
Se12 Se 0.35560 0.46675 0.11287 1.00000
Se13 Se 0.66667 0.33333 0.41024 1.00000
Se14 Se 0.33333 0.66667 0.58976 1.00000
Se15 Se 0.33333 0.66667 0.91024 1.00000
Se16 Se 0.66667 0.33333 0.08976 1.00000
Se17 Se 0.97046 0.18739 0.38480 1.00000
Se18 Se 0.21693 0.02954 0.38480 1.00000
Se19 Se 0.81261 0.78307 0.38480 1.00000
Se20 Se 0.18739 0.97046 0.61520 1.00000
Se21 Se 0.02954 0.21693 0.61520 1.00000
Se22 Se 0.78307 0.81261 0.61520 1.00000
Se23 Se 0.02954 0.81261 0.88480 1.00000
Se24 Se 0.78307 0.97046 0.88480 1.00000
Se25 Se 0.18739 0.21693 0.88480 1.00000
Se26 Se 0.81261 0.02954 0.11520 1.00000
Se27 Se 0.97046 0.78307 0.11520 1.00000
Se28 Se 0.21693 0.18739 0.11520 1.00000
Se29 Se 0.66690 0.02448 0.29304 1.00000
Se30 Se 0.35758 0.33310 0.29304 1.00000
Se31 Se 0.97552 0.64242 0.29304 1.00000
Se32 Se 0.02448 0.66690 0.70696 1.00000
Se33 Se 0.33310 0.35758 0.70696 1.00000
Se34 Se 0.64242 0.97552 0.70696 1.00000
Se35 Se 0.33310 0.97552 0.79304 1.00000
Se36 Se 0.64242 0.66690 0.79304 1.00000
Se37 Se 0.02448 0.35758 0.79304 1.00000
Se38 Se 0.97552 0.33310 0.20696 1.00000
Se39 Se 0.66690 0.64242 0.20696 1.00000
Se40 Se 0.35758 0.02448 0.20696 1.00000
O1 O 0.66667 0.33333 0.25000 1.00000
O2 O 0.33333 0.66667 0.75000 1.00000
