Rb6HfSnSb4
Alexandria ALEXAlex-ID: agm021978487 · Space group: Pnma (#62)
Basic Information
Formula
Rb6HfSnSb4
Alex-ID
agm021978487
Elements
4
Sites
48
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
2,011.54
ų
Cell a
7.9374
Å
Cell b
11.6641
Å
Cell c
21.7270
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Rb6HfSnSb4
Rb
24.00 · 50.0%
Hf
4.00 · 8.3%
Sn
4.00 · 8.3%
Sb
16.00 · 33.3%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.4398
eV/atom
Corrected total energy
-166.1153
eV
Raw total energy
-166.1153
eV
Electronic Structure
Indirect band gap
1.0373
eV
Direct band gap
1.0564
eV
DOS at Fermi level
-0.1816
Total magnetisation
0.0001
μB
Additional Information
Prototype ID
ABC4D6_23_spg62
Decomposition
Rb6HfSnSb4
Computed at
2024-11-30 07:22:30.129488
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: agm021978487).
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 agm021978487
data_agm021978487
_cell_length_a 7.93738
_cell_length_b 11.66410
_cell_length_c 21.72698
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2011.53692
_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 0.26581 0.75000 0.83592 1.00000
Rb2 Rb 0.95663 0.96830 0.24245 1.00000
Rb3 Rb 0.76581 0.25000 0.66408 1.00000
Rb4 Rb 0.09896 0.75000 0.50490 1.00000
Rb5 Rb 0.23419 0.75000 0.33592 1.00000
Rb6 Rb 0.45663 0.46830 0.25755 1.00000
Rb7 Rb 0.18401 0.04015 0.07737 1.00000
Rb8 Rb 0.45663 0.03170 0.25755 1.00000
Rb9 Rb 0.73419 0.25000 0.16408 1.00000
Rb10 Rb 0.04337 0.03170 0.75755 1.00000
Rb11 Rb 0.54337 0.96830 0.74245 1.00000
Rb12 Rb 0.54337 0.53170 0.74245 1.00000
Rb13 Rb 0.81599 0.95985 0.92263 1.00000
Rb14 Rb 0.04337 0.46830 0.75755 1.00000
Rb15 Rb 0.59896 0.25000 0.99510 1.00000
Rb16 Rb 0.31599 0.45985 0.57737 1.00000
Rb17 Rb 0.31599 0.04015 0.57737 1.00000
Rb18 Rb 0.90104 0.25000 0.49510 1.00000
Rb19 Rb 0.81599 0.54015 0.92263 1.00000
Rb20 Rb 0.68401 0.95985 0.42263 1.00000
Rb21 Rb 0.68401 0.54015 0.42263 1.00000
Rb22 Rb 0.40104 0.75000 0.00490 1.00000
Rb23 Rb 0.18401 0.45985 0.07737 1.00000
Rb24 Rb 0.95663 0.53170 0.24245 1.00000
Hf1 Hf 0.57927 0.75000 0.16611 1.00000
Hf2 Hf 0.92073 0.75000 0.66611 1.00000
Hf3 Hf 0.07927 0.25000 0.33389 1.00000
Hf4 Hf 0.42073 0.25000 0.83389 1.00000
Sn1 Sn 0.56431 0.75000 0.56842 1.00000
Sn2 Sn 0.43569 0.25000 0.43158 1.00000
Sn3 Sn 0.06431 0.25000 0.93158 1.00000
Sn4 Sn 0.93569 0.75000 0.06842 1.00000
Sb1 Sb 0.20373 0.44117 0.40234 1.00000
Sb2 Sb 0.29627 0.44117 0.90234 1.00000
Sb3 Sb 0.20373 0.05883 0.40234 1.00000
Sb4 Sb 0.22346 0.75000 0.16479 1.00000
Sb5 Sb 0.83263 0.75000 0.79193 1.00000
Sb6 Sb 0.16737 0.25000 0.20807 1.00000
Sb7 Sb 0.70373 0.94117 0.09766 1.00000
Sb8 Sb 0.70373 0.55883 0.09766 1.00000
Sb9 Sb 0.79627 0.94117 0.59766 1.00000
Sb10 Sb 0.27654 0.75000 0.66479 1.00000
Sb11 Sb 0.33263 0.25000 0.70807 1.00000
Sb12 Sb 0.79627 0.55883 0.59766 1.00000
Sb13 Sb 0.72346 0.25000 0.33521 1.00000
Sb14 Sb 0.66737 0.75000 0.29193 1.00000
Sb15 Sb 0.77654 0.25000 0.83521 1.00000
Sb16 Sb 0.29627 0.05883 0.90234 1.00000
