Lu2(TeO3)3
Alexandria ALEXAlex-ID: agm005243682 · Space group: P-1 (#2)
Basic Information
Formula
Lu2(TeO3)3
Alex-ID
agm005243682
Elements
3
Sites
84
Space group
P-1 (#2)
Crystal system
triclinic
Volume
1,263.25
ų
Cell a
6.9610
Å
Cell b
13.4100
Å
Cell c
14.7314
Å
α angle
110.34
°
β angle
90.59
°
γ angle
100.59
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Lu2(TeO3)3
Lu
12.00 · 14.3%
Te
18.00 · 21.4%
O
54.00 · 64.3%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.4906
eV/atom
Corrected total energy
-587.7565
eV
Raw total energy
-549.8329
eV
Electronic Structure
Indirect band gap
3.1017
eV
Direct band gap
3.1295
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A2B3C9_42_spg2
Decomposition
Lu2(TeO3)3
Computed at
2023-04-21 02:25:04.352496
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: agm005243682).
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 agm005243682
data_agm005243682
_cell_length_a 6.96096
_cell_length_b 13.40996
_cell_length_c 14.73137
_cell_angle_alpha 110.34320
_cell_angle_beta 90.59311
_cell_angle_gamma 100.59458
_cell_volume 1263.24536
_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
Lu1 Lu 0.75460 0.54096 0.46428 1.00000
Lu2 Lu 0.24540 0.45904 0.53572 1.00000
Lu3 Lu 0.25090 0.94226 0.52719 1.00000
Lu4 Lu 0.74910 0.05774 0.47281 1.00000
Lu5 Lu 0.16090 0.73129 0.66114 1.00000
Lu6 Lu 0.83910 0.26871 0.33886 1.00000
Lu7 Lu 0.81331 0.77741 0.33238 1.00000
Lu8 Lu 0.18669 0.22259 0.66762 1.00000
Lu9 Lu 0.90850 0.66916 0.07495 1.00000
Lu10 Lu 0.09150 0.33084 0.92505 1.00000
Lu11 Lu 0.50711 0.76169 0.96973 1.00000
Lu12 Lu 0.49289 0.23831 0.03027 1.00000
Te1 Te 0.76783 0.82627 0.57014 1.00000
Te2 Te 0.23217 0.17373 0.42986 1.00000
Te3 Te 0.65317 0.15235 0.70576 1.00000
Te4 Te 0.34683 0.84765 0.29424 1.00000
Te5 Te 0.93236 0.97160 0.23123 1.00000
Te6 Te 0.06764 0.02840 0.76877 1.00000
Te7 Te 0.63361 0.64615 0.72517 1.00000
Te8 Te 0.36639 0.35385 0.27483 1.00000
Te9 Te 0.73065 0.35396 0.57784 1.00000
Te10 Te 0.26935 0.64604 0.42216 1.00000
Te11 Te 0.03853 0.80829 0.92747 1.00000
Te12 Te 0.96147 0.19171 0.07253 1.00000
Te13 Te 0.51047 0.96407 0.85890 1.00000
Te14 Te 0.48953 0.03593 0.14110 1.00000
Te15 Te 0.14062 0.51873 0.80784 1.00000
Te16 Te 0.85938 0.48127 0.19216 1.00000
Te17 Te 0.62797 0.41787 0.88344 1.00000
Te18 Te 0.37203 0.58213 0.11656 1.00000
O1 O 0.84444 0.91221 0.48945 1.00000
O2 O 0.15556 0.08779 0.51055 1.00000
O3 O 0.04294 0.85085 0.61392 1.00000
O4 O 0.95706 0.14915 0.38608 1.00000
O5 O 0.78835 0.70404 0.44943 1.00000
O6 O 0.21165 0.29596 0.55057 1.00000
O7 O 0.54643 0.03809 0.58615 1.00000
O8 O 0.45357 0.96191 0.41385 1.00000
O9 O 0.50990 0.25650 0.68644 1.00000
O10 O 0.49010 0.74350 0.31356 1.00000
O11 O 0.86496 0.18591 0.63086 1.00000
O12 O 0.13504 0.81409 0.36914 1.00000
O13 O 0.77460 0.93953 0.32577 1.00000
O14 O 0.22540 0.06047 0.67423 1.00000
O15 O 0.80908 0.99492 0.70505 1.00000
O16 O 0.19092 0.00508 0.29495 1.00000
O17 O 0.93520 0.81966 0.18926 1.00000
O18 O 0.06480 0.18034 0.81074 1.00000
O19 O 0.65304 0.78807 0.82071 1.00000
O20 O 0.34696 0.21193 0.17929 1.00000
O21 O 0.40385 0.64019 0.65034 1.00000
O22 O 0.59615 0.35981 0.34966 1.00000
O23 O 0.80862 0.67189 0.62723 1.00000
O24 O 0.19138 0.32811 0.37277 1.00000
O25 O 0.35985 0.78070 0.52464 1.00000
O26 O 0.64015 0.21930 0.47536 1.00000
O27 O 0.56495 0.44829 0.55955 1.00000
O28 O 0.43505 0.55171 0.44045 1.00000
O29 O 0.09741 0.59865 0.51093 1.00000
O30 O 0.90259 0.40135 0.48907 1.00000
O31 O 0.05651 0.71463 0.79900 1.00000
O32 O 0.94349 0.28537 0.20100 1.00000
O33 O 0.82392 0.25834 0.00272 1.00000
O34 O 0.17608 0.74166 0.99728 1.00000
O35 O 0.80747 0.72306 0.95884 1.00000
O36 O 0.19253 0.27694 0.04116 1.00000
O37 O 0.34168 0.88788 0.74576 1.00000
O38 O 0.65832 0.11212 0.25424 1.00000
O39 O 0.61360 0.91241 0.10138 1.00000
O40 O 0.38640 0.08759 0.89862 1.00000
O41 O 0.37408 0.89025 0.93830 1.00000
O42 O 0.62592 0.10975 0.06170 1.00000
O43 O 0.10124 0.49275 0.67371 1.00000
O44 O 0.89876 0.50725 0.32629 1.00000
O45 O 0.39698 0.60636 0.84175 1.00000
O46 O 0.60302 0.39364 0.15825 1.00000
O47 O 0.78963 0.61876 0.20847 1.00000
O48 O 0.21037 0.38124 0.79153 1.00000
O49 O 0.54955 0.67733 0.07269 1.00000
O50 O 0.45045 0.32267 0.92731 1.00000
O51 O 0.82263 0.33383 0.83904 1.00000
O52 O 0.17737 0.66617 0.16096 1.00000
O53 O 0.77847 0.49899 0.00351 1.00000
O54 O 0.22153 0.50101 0.99649 1.00000
