TmZrTaBi2O9
Alexandria ALEXAlex-ID: agm010950461 · Space group: P1 (#1)
Basic Information
Formula
TmZrTaBi2O9
Alex-ID
agm010950461
Elements
5
Sites
56
Space group
P1 (#1)
Crystal system
triclinic
Volume
779.24
ų
Cell a
5.4806
Å
Cell b
5.4834
Å
Cell c
25.9402
Å
α angle
91.27
°
β angle
90.97
°
γ angle
90.28
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
TmZrTaBi2O9
Tm
4.00 · 7.1%
Zr
4.00 · 7.1%
Ta
4.00 · 7.1%
Bi
8.00 · 14.3%
O
36.00 · 64.3%
Energy & Stability
Energy above hull
0.0128
eV/atom
Formation energy
-3.0092
eV/atom
Corrected total energy
-477.5457
eV
Raw total energy
-452.2633
eV
Electronic Structure
Indirect band gap
2.9560
eV
Direct band gap
3.0721
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABCD2E9_5_spg55
Decomposition
Tm4Zr3O12 Ta2Bi4O11 ZrO2
Computed at
2024-11-06 21:54:57.039416
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: agm010950461).
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 agm010950461
data_agm010950461
_cell_length_a 5.48056
_cell_length_b 5.48340
_cell_length_c 25.94020
_cell_angle_alpha 91.26762
_cell_angle_beta 90.97455
_cell_angle_gamma 90.27854
_cell_volume 779.24327
_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
Tm1 Tm 0.45560 0.50662 0.00008 1.00000
Tm2 Tm 0.99553 0.53935 0.50003 1.00000
Tm3 Tm 0.95307 0.02307 0.99995 1.00000
Tm4 Tm 0.47940 0.04098 0.49999 1.00000
Zr1 Zr 0.51204 0.01742 0.08343 1.00000
Zr2 Zr 0.50029 0.49389 0.58398 1.00000
Zr3 Zr 0.50215 0.00107 0.91577 1.00000
Zr4 Zr 0.48567 0.48089 0.41599 1.00000
Ta1 Ta 0.99125 0.98874 0.58270 1.00000
Ta2 Ta 0.00585 0.51241 0.91796 1.00000
Ta3 Ta 0.97520 0.97452 0.41812 1.00000
Ta4 Ta 0.01770 0.52838 0.08255 1.00000
Bi1 Bi 0.46351 0.52140 0.20186 1.00000
Bi2 Bi 0.02887 0.48044 0.70114 1.00000
Bi3 Bi 0.99800 0.56791 0.30053 1.00000
Bi4 Bi 0.92383 0.05301 0.19816 1.00000
Bi5 Bi 0.49177 0.94287 0.69953 1.00000
Bi6 Bi 0.53953 0.45172 0.80246 1.00000
Bi7 Bi 0.45088 0.05793 0.29937 1.00000
Bi8 Bi 0.01092 0.99979 0.79793 1.00000
O1 O 0.74030 0.32114 0.05420 1.00000
O2 O 0.21361 0.28406 0.24888 1.00000
O3 O 0.87275 0.93388 0.49928 1.00000
O4 O 0.72214 0.79272 0.24957 1.00000
O5 O 0.33682 0.66086 0.91383 1.00000
O6 O 0.18301 0.25237 0.44564 1.00000
O7 O 0.67582 0.14702 0.58513 1.00000
O8 O 0.22449 0.78205 0.24952 1.00000
O9 O 0.83971 0.65896 0.58403 1.00000
O10 O 0.08472 0.02126 0.65170 1.00000
O11 O 0.00145 0.44795 0.15190 1.00000
O12 O 0.28242 0.77837 0.55371 1.00000
O13 O 0.60379 0.43223 0.49988 1.00000
O14 O 0.73134 0.30992 0.94624 1.00000
O15 O 0.82688 0.64253 0.41467 1.00000
O16 O 0.71774 0.29596 0.25160 1.00000
O17 O 0.53944 0.10566 0.15823 1.00000
O18 O 0.27392 0.76750 0.44613 1.00000
O19 O 0.19264 0.26427 0.55450 1.00000
O20 O 0.42721 0.55537 0.65818 1.00000
O21 O 0.25273 0.74337 0.75108 1.00000
O22 O 0.76660 0.23366 0.74966 1.00000
O23 O 0.86304 0.84427 0.08448 1.00000
O24 O 0.06239 0.97438 0.34814 1.00000
O25 O 0.95303 0.42388 0.84845 1.00000
O26 O 0.56073 0.89857 0.00024 1.00000
O27 O 0.38948 0.47023 0.34205 1.00000
O28 O 0.35004 0.67759 0.08546 1.00000
O29 O 0.49006 0.08395 0.84191 1.00000
O30 O 0.85014 0.82763 0.91655 1.00000
O31 O 0.06280 0.62948 0.99993 1.00000
O32 O 0.21709 0.21975 0.94550 1.00000
O33 O 0.66120 0.13111 0.41430 1.00000
O34 O 0.22569 0.23038 0.05428 1.00000
O35 O 0.25815 0.24070 0.75057 1.00000
O36 O 0.76558 0.73456 0.74905 1.00000
