Tl2(SeO3)3
Alexandria ALEXAlex-ID: agm005222384 · Space group: P2_1/c (#14)
Basic Information
Formula
Tl2(SeO3)3
Alex-ID
agm005222384
Elements
3
Sites
56
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
999.54
ų
Cell a
11.4741
Å
Cell b
4.8511
Å
Cell c
18.2049
Å
α angle
80.54
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Tl2(SeO3)3
Tl
8.00 · 14.3%
Se
12.00 · 21.4%
O
36.00 · 64.3%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.2060
eV/atom
Corrected total energy
-306.8469
eV
Raw total energy
-281.5644
eV
Electronic Structure
Indirect band gap
2.2127
eV
Direct band gap
2.2535
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A2B3C9_41_spg14
Decomposition
Tl2(SeO3)3
Computed at
2023-01-01 22:41:50.385677
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: agm005222384).
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 agm005222384
data_agm005222384
_cell_length_a 11.47408
_cell_length_b 4.85110
_cell_length_c 18.20488
_cell_angle_alpha 80.54196
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 999.54318
_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
Tl1 Tl 0.06193 0.87456 0.29458 1.00000
Tl2 Tl 0.56193 0.12544 0.20542 1.00000
Tl3 Tl 0.85556 0.60500 0.12696 1.00000
Tl4 Tl 0.64444 0.60500 0.62696 1.00000
Tl5 Tl 0.93807 0.12544 0.70542 1.00000
Tl6 Tl 0.35556 0.39500 0.37304 1.00000
Tl7 Tl 0.43807 0.87456 0.79458 1.00000
Tl8 Tl 0.14444 0.39500 0.87304 1.00000
Se1 Se 0.32136 0.63008 0.19799 1.00000
Se2 Se 0.05861 0.16644 0.09432 1.00000
Se3 Se 0.17864 0.63008 0.69799 1.00000
Se4 Se 0.39705 0.27851 0.94042 1.00000
Se5 Se 0.89705 0.72149 0.55958 1.00000
Se6 Se 0.60295 0.72149 0.05958 1.00000
Se7 Se 0.94139 0.83356 0.90568 1.00000
Se8 Se 0.67864 0.36992 0.80201 1.00000
Se9 Se 0.55861 0.83356 0.40568 1.00000
Se10 Se 0.82136 0.36992 0.30201 1.00000
Se11 Se 0.44139 0.16644 0.59432 1.00000
Se12 Se 0.10295 0.27851 0.44042 1.00000
O1 O 0.12230 0.06159 0.18096 1.00000
O2 O 0.33670 0.15270 0.86380 1.00000
O3 O 0.83670 0.84730 0.63620 1.00000
O4 O 0.52782 0.42531 0.09777 1.00000
O5 O 0.89719 0.07504 0.33438 1.00000
O6 O 0.03566 0.52250 0.08970 1.00000
O7 O 0.10281 0.92496 0.66562 1.00000
O8 O 0.73503 0.60143 0.03106 1.00000
O9 O 0.66330 0.84730 0.13620 1.00000
O10 O 0.37770 0.06159 0.68096 1.00000
O11 O 0.08649 0.93160 0.89442 1.00000
O12 O 0.53566 0.47750 0.41030 1.00000
O13 O 0.16330 0.15270 0.36380 1.00000
O14 O 0.92561 0.58609 0.24809 1.00000
O15 O 0.23503 0.39857 0.46894 1.00000
O16 O 0.60281 0.07504 0.83438 1.00000
O17 O 0.76497 0.60143 0.53106 1.00000
O18 O 0.74972 0.31608 0.71930 1.00000
O19 O 0.42561 0.41391 0.25191 1.00000
O20 O 0.02782 0.57469 0.40223 1.00000
O21 O 0.62230 0.93841 0.31904 1.00000
O22 O 0.57439 0.58609 0.74809 1.00000
O23 O 0.58649 0.06840 0.60558 1.00000
O24 O 0.39719 0.92496 0.16562 1.00000
O25 O 0.97218 0.42531 0.59777 1.00000
O26 O 0.87770 0.93841 0.81904 1.00000
O27 O 0.25028 0.68392 0.28070 1.00000
O28 O 0.96434 0.47750 0.91030 1.00000
O29 O 0.41351 0.93160 0.39442 1.00000
O30 O 0.91351 0.06840 0.10558 1.00000
O31 O 0.47218 0.57469 0.90223 1.00000
O32 O 0.24972 0.68392 0.78070 1.00000
O33 O 0.46434 0.52250 0.58970 1.00000
O34 O 0.07439 0.41391 0.75191 1.00000
O35 O 0.75028 0.31608 0.21930 1.00000
O36 O 0.26497 0.39857 0.96894 1.00000
