TbHfNbBi2O9
Alexandria ALEXAlex-ID: agm010946558 · Space group: Pc (#7)
Basic Information
Formula
TbHfNbBi2O9
Alex-ID
agm010946558
Elements
5
Sites
56
Space group
Pc (#7)
Crystal system
monoclinic
Volume
789.57
ų
Cell a
25.9936
Å
Cell b
5.4520
Å
Cell c
5.5715
Å
α angle
89.68
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
TbHfNbBi2O9
Tb
4.00 · 7.1%
Hf
4.00 · 7.1%
Nb
4.00 · 7.1%
Bi
8.00 · 14.3%
O
36.00 · 64.3%
Energy & Stability
Energy above hull
0.0112
eV/atom
Formation energy
-2.9725
eV/atom
Corrected total energy
-474.6257
eV
Raw total energy
-449.3432
eV
Electronic Structure
Indirect band gap
2.8370
eV
Direct band gap
2.9173
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABCD2E9_5_spg55
Decomposition
Hf2Bi2O7 TbNbO4 Bi2O3
Computed at
2024-09-23 13:39:13.793423
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: agm010946558).
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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm010946558
data_agm010946558
_cell_length_a 25.99362
_cell_length_b 5.45203
_cell_length_c 5.57154
_cell_angle_alpha 89.68115
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 789.57459
_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
Tb1 Tb 0.75010 0.50606 0.44481 1.00000
Tb2 Tb 0.24994 0.98833 0.44969 1.00000
Tb3 Tb 0.75006 0.98833 0.94969 1.00000
Tb4 Tb 0.24990 0.50606 0.94481 1.00000
Hf1 Hf 0.33269 0.00069 0.99787 1.00000
Hf2 Hf 0.66731 0.00069 0.49787 1.00000
Hf3 Hf 0.16655 0.99953 0.00112 1.00000
Hf4 Hf 0.83345 0.99953 0.50112 1.00000
Nb1 Nb 0.83423 0.49173 0.00531 1.00000
Nb2 Nb 0.33392 0.49145 0.50015 1.00000
Nb3 Nb 0.66608 0.49145 0.00015 1.00000
Nb4 Nb 0.16577 0.49173 0.50531 1.00000
Bi1 Bi 0.95247 0.50367 0.55247 1.00000
Bi2 Bi 0.44809 0.99084 0.37492 1.00000
Bi3 Bi 0.05215 0.98949 0.58961 1.00000
Bi4 Bi 0.94785 0.98949 0.08961 1.00000
Bi5 Bi 0.45203 0.50645 0.90862 1.00000
Bi6 Bi 0.54797 0.50645 0.40862 1.00000
Bi7 Bi 0.04753 0.50367 0.05247 1.00000
Bi8 Bi 0.55191 0.99084 0.87492 1.00000
O1 O 0.80565 0.79104 0.21848 1.00000
O2 O 0.99788 0.25748 0.29164 1.00000
O3 O 0.25019 0.10129 0.04627 1.00000
O4 O 0.99998 0.74459 0.78830 1.00000
O5 O 0.66474 0.18176 0.83361 1.00000
O6 O 0.16383 0.18402 0.33368 1.00000
O7 O 0.30604 0.70304 0.22689 1.00000
O8 O 0.00212 0.25748 0.79164 1.00000
O9 O 0.30646 0.79082 0.71755 1.00000
O10 O 0.40724 0.92704 0.01643 1.00000
O11 O 0.90735 0.93140 0.45109 1.00000
O12 O 0.33527 0.33061 0.82544 1.00000
O13 O 0.25004 0.39256 0.54492 1.00000
O14 O 0.69354 0.79082 0.21755 1.00000
O15 O 0.19435 0.79104 0.71848 1.00000
O16 O 0.00002 0.74459 0.28830 1.00000
O17 O 0.90317 0.58013 0.98918 1.00000
O18 O 0.16605 0.33018 0.82834 1.00000
O19 O 0.33526 0.18176 0.33361 1.00000
O20 O 0.40301 0.57972 0.48701 1.00000
O21 O 0.50176 0.25814 0.67270 1.00000
O22 O 0.49984 0.74611 0.17597 1.00000
O23 O 0.80715 0.70403 0.72686 1.00000
O24 O 0.09265 0.93140 0.95109 1.00000
O25 O 0.59276 0.92704 0.51643 1.00000
O26 O 0.74996 0.39256 0.04492 1.00000
O27 O 0.09683 0.58013 0.48918 1.00000
O28 O 0.83617 0.18402 0.83368 1.00000
O29 O 0.59699 0.57972 0.98701 1.00000
O30 O 0.69396 0.70304 0.72689 1.00000
O31 O 0.74981 0.10129 0.54627 1.00000
O32 O 0.66473 0.33061 0.32544 1.00000
O33 O 0.19285 0.70403 0.22686 1.00000
O34 O 0.83395 0.33018 0.32834 1.00000
O35 O 0.49824 0.25814 0.17270 1.00000
O36 O 0.50016 0.74611 0.67597 1.00000
