K6Na3Hf2Al2Ge8Br3O26
Alexandria ALEXAlex-ID: agm010216893 · Space group: P-1 (#2)
Basic Information
Formula
K6Na3Hf2Al2Ge8Br3O26
Alex-ID
agm010216893
Elements
7
Sites
50
Space group
P-1 (#2)
Crystal system
triclinic
Volume
881.83
ų
Cell a
9.5854
Å
Cell b
10.2561
Å
Cell c
10.2934
Å
α angle
115.28
°
β angle
98.47
°
γ angle
97.94
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K6Na3Hf2Al2Ge8Br3O26
K
6.00 · 12.0%
Na
3.00 · 6.0%
Hf
2.00 · 4.0%
Al
2.00 · 4.0%
Ge
8.00 · 16.0%
Br
3.00 · 6.0%
O
26.00 · 52.0%
Energy & Stability
Energy above hull
0.0093
eV/atom
Formation energy
-2.4913
eV/atom
Corrected total energy
-333.4045
eV
Raw total energy
-315.1450
eV
Electronic Structure
Indirect band gap
3.1147
eV
Direct band gap
3.1147
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0938
μB
Additional Information
Prototype ID
A2B2C3D3E6F8G26_0_spg2
Decomposition
K2Hf(GeO3)3 Na2HfGe2O7 Na4Al3Ge3BrO12 Na4Ge9O20 KBr HfO2
Computed at
2024-09-22 22:46:20.774274
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: agm010216893).
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 agm010216893
data_agm010216893
_cell_length_a 9.58537
_cell_length_b 10.25605
_cell_length_c 10.29335
_cell_angle_alpha 115.28202
_cell_angle_beta 98.47090
_cell_angle_gamma 97.94429
_cell_volume 881.83184
_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
K1 K 0.09380 0.06621 0.35617 1.00000
K2 K 0.10676 0.35182 0.06614 1.00000
K3 K 0.90620 0.93379 0.64383 1.00000
K4 K 0.89324 0.64818 0.93386 1.00000
K5 K 0.35644 0.08235 0.12424 1.00000
K6 K 0.64356 0.91765 0.87576 1.00000
Na1 Na 0.50097 0.61780 0.37868 1.00000
Na2 Na 0.49903 0.38220 0.62132 1.00000
Na3 Na 0.00000 0.50000 0.50000 1.00000
Hf1 Hf 0.50000 0.00000 0.50000 1.00000
Hf2 Hf 0.50000 0.50000 0.00000 1.00000
Al1 Al 0.99981 0.67363 0.31974 1.00000
Al2 Al 0.00019 0.32637 0.68026 1.00000
Ge1 Ge 0.26176 0.63122 0.82531 1.00000
Ge2 Ge 0.26169 0.82368 0.62793 1.00000
Ge3 Ge 0.73824 0.36878 0.17469 1.00000
Ge4 Ge 0.73831 0.17632 0.37207 1.00000
Ge5 Ge 0.26846 0.73429 0.16746 1.00000
Ge6 Ge 0.26992 0.16840 0.73535 1.00000
Ge7 Ge 0.73154 0.26571 0.83254 1.00000
Ge8 Ge 0.73008 0.83160 0.26465 1.00000
Br1 Br 0.72321 0.62010 0.61676 1.00000
Br2 Br 0.27679 0.37990 0.38324 1.00000
Br3 Br 0.00000 0.00000 0.00000 1.00000
O1 O 0.33872 0.91689 0.30388 1.00000
O2 O 0.34328 0.30232 0.91711 1.00000
O3 O 0.66128 0.08311 0.69612 1.00000
O4 O 0.65672 0.69768 0.08289 1.00000
O5 O 0.23844 0.75690 0.00153 1.00000
O6 O 0.22932 0.99755 0.74791 1.00000
O7 O 0.76156 0.24310 0.99847 1.00000
O8 O 0.77068 0.00245 0.25209 1.00000
O9 O 0.09725 0.65992 0.18356 1.00000
O10 O 0.09986 0.18997 0.66206 1.00000
O11 O 0.90275 0.34008 0.81644 1.00000
O12 O 0.90014 0.81003 0.33794 1.00000
O13 O 0.09286 0.50918 0.72803 1.00000
O14 O 0.09649 0.72151 0.50114 1.00000
O15 O 0.90714 0.49082 0.27197 1.00000
O16 O 0.90351 0.27849 0.49886 1.00000
O17 O 0.37234 0.60156 0.14419 1.00000
O18 O 0.37419 0.14442 0.60372 1.00000
O19 O 0.62766 0.39844 0.85581 1.00000
O20 O 0.62581 0.85558 0.39628 1.00000
O21 O 0.31918 0.75333 0.75262 1.00000
O22 O 0.68082 0.24667 0.24738 1.00000
O23 O 0.40056 0.54062 0.83238 1.00000
O24 O 0.40619 0.83442 0.54602 1.00000
O25 O 0.59944 0.45938 0.16762 1.00000
O26 O 0.59381 0.16558 0.45398 1.00000
