HoZrNbBi2O9
Alexandria ALEXAlex-ID: agm010922903 · Space group: P1 (#1)
Basic Information
Formula
HoZrNbBi2O9
Alex-ID
agm010922903
Elements
5
Sites
56
Space group
P1 (#1)
Crystal system
triclinic
Volume
793.61
ų
Cell a
5.4629
Å
Cell b
5.5693
Å
Cell c
26.0925
Å
α angle
88.63
°
β angle
89.98
°
γ angle
89.52
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
HoZrNbBi2O9
Ho
4.00 · 7.1%
Zr
4.00 · 7.1%
Nb
4.00 · 7.1%
Bi
8.00 · 14.3%
O
36.00 · 64.3%
Energy & Stability
Energy above hull
0.0084
eV/atom
Formation energy
-2.9324
eV/atom
Corrected total energy
-466.5418
eV
Raw total energy
-441.2594
eV
Electronic Structure
Indirect band gap
3.0146
eV
Direct band gap
3.0612
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABCD2E9_5_spg55
Decomposition
HoNbO4 ZrO2 Bi2O3
Computed at
2024-10-02 00:01:27.459901
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: agm010922903).
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 agm010922903
data_agm010922903
_cell_length_a 5.46295
_cell_length_b 5.56934
_cell_length_c 26.09249
_cell_angle_alpha 88.63110
_cell_angle_beta 89.97874
_cell_angle_gamma 89.52268
_cell_volume 793.60976
_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
Ho1 Ho 0.50567 0.46360 0.99964 1.00000
Ho2 Ho 0.48636 0.90725 0.50037 1.00000
Ho3 Ho 0.98587 0.96596 0.99975 1.00000
Ho4 Ho 0.00582 0.40478 0.50041 1.00000
Zr1 Zr 0.99851 0.51047 0.08343 1.00000
Zr2 Zr 0.49963 0.45050 0.58386 1.00000
Zr3 Zr 0.00072 0.52426 0.91650 1.00000
Zr4 Zr 0.49893 0.47004 0.41694 1.00000
Nb1 Nb 0.98990 0.95469 0.58365 1.00000
Nb2 Nb 0.48898 0.03001 0.91674 1.00000
Nb3 Nb 0.98847 0.97445 0.41745 1.00000
Nb4 Nb 0.48908 0.01477 0.08285 1.00000
Bi1 Bi 0.54459 0.56248 0.19990 1.00000
Bi2 Bi 0.48082 0.98881 0.70137 1.00000
Bi3 Bi 0.47844 0.05369 0.29951 1.00000
Bi4 Bi 0.97968 0.06372 0.20133 1.00000
Bi5 Bi 0.04546 0.47683 0.69978 1.00000
Bi6 Bi 0.54360 0.45230 0.79997 1.00000
Bi7 Bi 0.04467 0.55263 0.30082 1.00000
Bi8 Bi 0.97831 0.93909 0.79900 1.00000
O1 O 0.33718 0.34234 0.08509 1.00000
O2 O 0.26214 0.79051 0.25077 1.00000
O3 O 0.88257 0.01405 0.49990 1.00000
O4 O 0.73720 0.28148 0.25035 1.00000
O5 O 0.69755 0.75492 0.94487 1.00000
O6 O 0.19759 0.69460 0.44570 1.00000
O7 O 0.28958 0.16980 0.55469 1.00000
O8 O 0.76233 0.79055 0.24949 1.00000
O9 O 0.83830 0.28346 0.58576 1.00000
O10 O 0.08346 0.91692 0.65211 1.00000
O11 O 0.58365 0.97111 0.15135 1.00000
O12 O 0.67855 0.79393 0.58542 1.00000
O13 O 0.60941 0.51256 0.50008 1.00000
O14 O 0.34037 0.36185 0.91423 1.00000
O15 O 0.83780 0.30285 0.41424 1.00000
O16 O 0.23727 0.28147 0.24999 1.00000
O17 O 0.90805 0.47127 0.15732 1.00000
O18 O 0.67843 0.81324 0.41479 1.00000
O19 O 0.19773 0.68228 0.55507 1.00000
O20 O 0.40867 0.41261 0.65775 1.00000
O21 O 0.74327 0.72702 0.74920 1.00000
O22 O 0.24794 0.20893 0.75097 1.00000
O23 O 0.78930 0.22911 0.05416 1.00000
O24 O 0.08562 0.94511 0.34872 1.00000
O25 O 0.58743 0.03256 0.84800 1.00000
O26 O 0.10959 0.57305 0.99946 1.00000
O27 O 0.40692 0.44756 0.34270 1.00000
O28 O 0.69758 0.74171 0.05425 1.00000
O29 O 0.90816 0.53756 0.84219 1.00000
O30 O 0.79069 0.24175 0.94551 1.00000
O31 O 0.38202 0.07312 0.99937 1.00000
O32 O 0.17812 0.87102 0.91346 1.00000
O33 O 0.28964 0.18219 0.44583 1.00000
O34 O 0.17858 0.85315 0.08478 1.00000
O35 O 0.25065 0.71646 0.74994 1.00000
O36 O 0.75315 0.21757 0.74925 1.00000
