Rb4Hf6BBr17
Alexandria ALEXAlex-ID: agm008979802 · Space group: P-42_1m (#113)
Basic Information
Formula
Rb4Hf6BBr17
Alex-ID
agm008979802
Elements
4
Sites
56
Space group
P-42_1m (#113)
Crystal system
tetragonal
Volume
1,886.64
ų
Cell a
11.6904
Å
Cell b
12.6950
Å
Cell c
12.7124
Å
α angle
90.00
°
β angle
90.13
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Rb4Hf6BBr17
Rb
8.00 · 14.3%
Hf
12.00 · 21.4%
B
2.00 · 3.6%
Br
34.00 · 60.7%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.4762
eV/atom
Corrected total energy
-280.0789
eV
Raw total energy
-280.0788
eV
Electronic Structure
Indirect band gap
1.0632
eV
Direct band gap
1.1125
eV
DOS at Fermi level
-0.0755
Total magnetisation
0.0001
μB
Additional Information
Prototype ID
AB4C6D17_0_spg113
Decomposition
Rb4Hf6BBr17
Computed at
2024-12-24 03:47:16
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: agm008979802).
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 agm008979802
data_agm008979802
_cell_length_a 11.69039
_cell_length_b 12.69501
_cell_length_c 12.71242
_cell_angle_alpha 90.00000
_cell_angle_beta 90.13398
_cell_angle_gamma 90.00000
_cell_volume 1886.63919
_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 0.14481 0.27782 0.74489 1.00000
Rb2 Rb 0.85519 0.77782 0.25511 1.00000
Rb3 Rb 0.14735 0.72092 0.75585 1.00000
Rb4 Rb 0.85265 0.22092 0.24415 1.00000
Rb5 Rb 0.85513 0.49524 0.96903 1.00000
Rb6 Rb 0.14487 0.99524 0.03097 1.00000
Rb7 Rb 0.85592 0.50550 0.52839 1.00000
Rb8 Rb 0.14408 0.00550 0.47161 1.00000
Hf1 Hf 0.79407 0.09157 0.84180 1.00000
Hf2 Hf 0.20593 0.59157 0.15820 1.00000
Hf3 Hf 0.79433 0.90903 0.65963 1.00000
Hf4 Hf 0.20567 0.40903 0.34037 1.00000
Hf5 Hf 0.51581 0.09142 0.84111 1.00000
Hf6 Hf 0.48419 0.59142 0.15889 1.00000
Hf7 Hf 0.51597 0.90892 0.65885 1.00000
Hf8 Hf 0.48403 0.40892 0.34115 1.00000
Hf9 Hf 0.34692 0.37220 0.12179 1.00000
Hf10 Hf 0.65308 0.87220 0.87821 1.00000
Hf11 Hf 0.34695 0.62827 0.37752 1.00000
Hf12 Hf 0.65305 0.12827 0.62248 1.00000
B1 B 0.34515 0.50021 0.24967 1.00000
B2 B 0.65485 0.00021 0.75033 1.00000
Br1 Br 0.67143 0.50011 0.25052 1.00000
Br2 Br 0.32857 0.00011 0.74948 1.00000
Br3 Br 0.33653 0.20563 0.95535 1.00000
Br4 Br 0.66347 0.70563 0.04465 1.00000
Br5 Br 0.33680 0.79457 0.54397 1.00000
Br6 Br 0.66320 0.29457 0.45603 1.00000
Br7 Br 0.81455 0.25278 0.70641 1.00000
Br8 Br 0.18545 0.75278 0.29359 1.00000
Br9 Br 0.81485 0.74788 0.79512 1.00000
Br10 Br 0.18515 0.24788 0.20488 1.00000
Br11 Br 0.18552 0.45604 0.99721 1.00000
Br12 Br 0.81448 0.95604 0.00279 1.00000
Br13 Br 0.18514 0.54469 0.50117 1.00000
Br14 Br 0.81486 0.04469 0.49883 1.00000
Br15 Br 0.96210 0.20791 0.95803 1.00000
Br16 Br 0.03790 0.70791 0.04197 1.00000
Br17 Br 0.96273 0.79303 0.54417 1.00000
Br18 Br 0.03727 0.29303 0.45583 1.00000
Br19 Br 0.01803 0.50034 0.24864 1.00000
Br20 Br 0.98197 0.00034 0.75136 1.00000
Br21 Br 0.49468 0.25430 0.70871 1.00000
Br22 Br 0.50532 0.75430 0.29129 1.00000
Br23 Br 0.49495 0.74598 0.79126 1.00000
Br24 Br 0.50505 0.24598 0.20874 1.00000
Br25 Br 0.50520 0.45891 0.99631 1.00000
Br26 Br 0.49480 0.95891 0.00369 1.00000
Br27 Br 0.50495 0.54151 0.50382 1.00000
Br28 Br 0.49505 0.04151 0.49618 1.00000
Br29 Br 0.65586 0.20859 0.95833 1.00000
Br30 Br 0.34414 0.70859 0.04167 1.00000
Br31 Br 0.65629 0.79193 0.54242 1.00000
Br32 Br 0.34371 0.29193 0.45758 1.00000
Br33 Br 0.00163 0.50004 0.74915 1.00000
Br34 Br 0.99837 0.00004 0.25085 1.00000
