ErB6(HO4)3
Alexandria ALEXAlex-ID: agm006726005 · Space group: R3c (#161)
Basic Information
Formula
ErB6(HO4)3
Alex-ID
agm006726005
Elements
4
Sites
44
Space group
R3c (#161)
Crystal system
trigonal
Volume
428.05
ų
Cell a
8.4188
Å
Cell b
8.4188
Å
Cell c
8.4188
Å
α angle
60.64
°
β angle
60.64
°
γ angle
60.64
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
ErB6(HO4)3
Er
2.00 · 4.5%
B
12.00 · 27.3%
H
6.00 · 13.6%
O
24.00 · 54.5%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.7284
eV/atom
Corrected total energy
-347.7411
eV
Raw total energy
-330.8861
eV
Electronic Structure
Indirect band gap
6.1696
eV
Direct band gap
6.1787
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0002
μB
Additional Information
Prototype ID
AB3C6D12_14_spg161
Decomposition
ErB6(HO4)3
Computed at
2024-12-27 23:07:19
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: agm006726005).
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 agm006726005
data_agm006726005
_cell_length_a 8.41876
_cell_length_b 8.41876
_cell_length_c 8.41876
_cell_angle_alpha 60.64334
_cell_angle_beta 60.64334
_cell_angle_gamma 60.64334
_cell_volume 428.04778
_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
Er1 Er 0.46523 0.46523 0.46523 1.00000
Er2 Er 0.96523 0.96523 0.96523 1.00000
B1 B 0.58747 0.84342 0.36610 1.00000
B2 B 0.84342 0.36610 0.58747 1.00000
B3 B 0.36610 0.58747 0.84342 1.00000
B4 B 0.34342 0.08747 0.86610 1.00000
B5 B 0.08747 0.86610 0.34342 1.00000
B6 B 0.86610 0.34342 0.08747 1.00000
B7 B 0.25290 0.83709 0.55437 1.00000
B8 B 0.83709 0.55437 0.25290 1.00000
B9 B 0.55437 0.25290 0.83709 1.00000
B10 B 0.33709 0.75290 0.05437 1.00000
B11 B 0.75290 0.05437 0.33709 1.00000
B12 B 0.05437 0.33709 0.75290 1.00000
H1 H 0.11114 0.47667 0.46610 1.00000
H2 H 0.47667 0.46610 0.11114 1.00000
H3 H 0.46610 0.11114 0.47667 1.00000
H4 H 0.97667 0.61114 0.96610 1.00000
H5 H 0.61114 0.96610 0.97667 1.00000
H6 H 0.96610 0.97667 0.61114 1.00000
O1 O 0.40742 0.23778 0.80241 1.00000
O2 O 0.23778 0.80241 0.40742 1.00000
O3 O 0.80241 0.40742 0.23778 1.00000
O4 O 0.73778 0.90742 0.30241 1.00000
O5 O 0.90742 0.30241 0.73778 1.00000
O6 O 0.30241 0.73778 0.90742 1.00000
O7 O 0.16149 0.44652 0.56539 1.00000
O8 O 0.44652 0.56539 0.16149 1.00000
O9 O 0.56539 0.16149 0.44652 1.00000
O10 O 0.94652 0.66149 0.06539 1.00000
O11 O 0.66149 0.06539 0.94652 1.00000
O12 O 0.06539 0.94652 0.66149 1.00000
O13 O 0.32615 0.63413 0.68163 1.00000
O14 O 0.63413 0.68163 0.32615 1.00000
O15 O 0.68163 0.32615 0.63413 1.00000
O16 O 0.13413 0.82615 0.18163 1.00000
O17 O 0.82615 0.18163 0.13413 1.00000
O18 O 0.18163 0.13413 0.82615 1.00000
O19 O 0.40153 0.93007 0.46611 1.00000
O20 O 0.93007 0.46611 0.40153 1.00000
O21 O 0.46611 0.40153 0.93007 1.00000
O22 O 0.43007 0.90153 0.96611 1.00000
O23 O 0.90153 0.96611 0.43007 1.00000
O24 O 0.96611 0.43007 0.90153 1.00000
