TlReO4
Alexandria ALEXAlex-ID: agm005268231 · Space group: P2_1/c (#14)
Basic Information
Formula
TlReO4
Alex-ID
agm005268231
Elements
3
Sites
72
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,413.04
ų
Cell a
13.5254
Å
Cell b
5.8719
Å
Cell c
17.7933
Å
α angle
89.29
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
TlReO4
Tl
12.00 · 16.7%
Re
12.00 · 16.7%
O
48.00 · 66.7%
Energy & Stability
Energy above hull
0.0049
eV/atom
Formation energy
-2.0010
eV/atom
Corrected total energy
-559.8368
eV
Raw total energy
-526.1269
eV
Electronic Structure
Indirect band gap
3.3547
eV
Direct band gap
3.3709
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC4_468_spg14
Decomposition
TlReO4
Computed at
2023-05-03 14:43:27.441218
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: agm005268231).
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 agm005268231
data_agm005268231
_cell_length_a 13.52537
_cell_length_b 5.87195
_cell_length_c 17.79328
_cell_angle_alpha 89.28840
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1413.03790
_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 0.37041 0.51856 0.57979 1.00000
Tl2 Tl 0.87041 0.98144 0.42021 1.00000
Tl3 Tl 0.62959 0.48144 0.42021 1.00000
Tl4 Tl 0.12959 0.01856 0.57979 1.00000
Tl5 Tl 0.37088 0.49262 0.25215 1.00000
Tl6 Tl 0.87088 0.00738 0.74785 1.00000
Tl7 Tl 0.62912 0.50738 0.74785 1.00000
Tl8 Tl 0.12912 0.99262 0.25215 1.00000
Tl9 Tl 0.37550 0.50713 0.91526 1.00000
Tl10 Tl 0.87550 0.99287 0.08474 1.00000
Tl11 Tl 0.62450 0.49287 0.08474 1.00000
Tl12 Tl 0.12450 0.00713 0.91526 1.00000
Re1 Re 0.11563 0.52448 0.41714 1.00000
Re2 Re 0.61563 0.97552 0.58286 1.00000
Re3 Re 0.88437 0.47552 0.58286 1.00000
Re4 Re 0.38437 0.02448 0.41714 1.00000
Re5 Re 0.12705 0.49536 0.08290 1.00000
Re6 Re 0.62705 0.00464 0.91710 1.00000
Re7 Re 0.87295 0.50464 0.91710 1.00000
Re8 Re 0.37295 0.99536 0.08290 1.00000
Re9 Re 0.12489 0.51345 0.74958 1.00000
Re10 Re 0.62489 0.98655 0.25042 1.00000
Re11 Re 0.87511 0.48655 0.25042 1.00000
Re12 Re 0.37511 0.01345 0.74958 1.00000
O1 O 0.80966 0.56663 0.50743 1.00000
O2 O 0.30966 0.93337 0.49257 1.00000
O3 O 0.19034 0.43337 0.49257 1.00000
O4 O 0.69034 0.06663 0.50743 1.00000
O5 O 0.82165 0.51801 0.66812 1.00000
O6 O 0.32165 0.98199 0.33188 1.00000
O7 O 0.17835 0.48199 0.33188 1.00000
O8 O 0.67835 0.01801 0.66812 1.00000
O9 O 0.99304 0.63794 0.58237 1.00000
O10 O 0.49304 0.86206 0.41763 1.00000
O11 O 0.00696 0.36206 0.41763 1.00000
O12 O 0.50696 0.13794 0.58237 1.00000
O13 O 0.91247 0.18426 0.57419 1.00000
O14 O 0.41247 0.31574 0.42581 1.00000
O15 O 0.08753 0.81574 0.42581 1.00000
O16 O 0.58753 0.68426 0.57419 1.00000
O17 O 0.70277 0.13020 0.84777 1.00000
O18 O 0.44947 0.78400 0.04483 1.00000
O19 O 0.20277 0.36980 0.15223 1.00000
O20 O 0.79723 0.63020 0.84777 1.00000
O21 O 0.55505 0.78978 0.87626 1.00000
O22 O 0.05505 0.71022 0.12374 1.00000
O23 O 0.44495 0.21022 0.12374 1.00000
O24 O 0.94495 0.28978 0.87626 1.00000
O25 O 0.20266 0.63153 0.68029 1.00000
O26 O 0.70266 0.86847 0.31971 1.00000
O27 O 0.79734 0.36847 0.31971 1.00000
O28 O 0.29734 0.13153 0.68029 1.00000
O29 O 0.04449 0.72715 0.78135 1.00000
O30 O 0.54449 0.77285 0.21865 1.00000
O31 O 0.95551 0.27285 0.21865 1.00000
O32 O 0.45551 0.22715 0.78135 1.00000
O33 O 0.19527 0.41065 0.82591 1.00000
O34 O 0.69527 0.08935 0.17409 1.00000
O35 O 0.80473 0.58935 0.17409 1.00000
O36 O 0.30473 0.91065 0.82591 1.00000
O37 O 0.05681 0.28764 0.71169 1.00000
O38 O 0.55681 0.21236 0.28831 1.00000
O39 O 0.94319 0.71236 0.28831 1.00000
O40 O 0.44319 0.78764 0.71169 1.00000
O41 O 0.80071 0.38467 0.98952 1.00000
O42 O 0.30071 0.11533 0.01048 1.00000
O43 O 0.19929 0.61533 0.01048 1.00000
O44 O 0.69929 0.88467 0.98952 1.00000
O45 O 0.05053 0.28400 0.04483 1.00000
O46 O 0.55053 0.21600 0.95517 1.00000
O47 O 0.94947 0.71600 0.95517 1.00000
O48 O 0.29723 0.86980 0.15223 1.00000
