MnTl2H12(SO7)2
Alexandria ALEXAlex-ID: agm005256435 · Space group: P2_1/c (#14)
Basic Information
Formula
MnTl2H12(SO7)2
Alex-ID
agm005256435
Elements
5
Sites
62
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
727.69
ų
Cell a
12.6841
Å
Cell b
6.3610
Å
Cell c
9.3204
Å
α angle
75.39
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
MnTl2H12(SO7)2
Mn
2.00 · 3.2%
Tl
4.00 · 6.5%
H
24.00 · 38.7%
S
4.00 · 6.5%
O
28.00 · 45.2%
Energy & Stability
Energy above hull
0.0015
eV/atom
Formation energy
-1.6243
eV/atom
Corrected total energy
-361.6066
eV
Raw total energy
-335.9270
eV
Electronic Structure
Indirect band gap
3.9304
eV
Direct band gap
3.9337
eV
DOS at Fermi level
0.0000
Total magnetisation
10.0000
μB
Additional Information
Prototype ID
AB2C2D12E14_0_spg14
Decomposition
Tl2SO4 Mn2Tl2(SO4)3 H2O
Computed at
2023-06-10 06:34:26.196104
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: agm005256435).
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 agm005256435
data_agm005256435
_cell_length_a 12.68411
_cell_length_b 6.36103
_cell_length_c 9.32044
_cell_angle_alpha 75.38878
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 727.69013
_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
Mn1 Mn 0.50000 0.00000 0.50000 1.00000
Mn2 Mn 0.00000 0.00000 0.00000 1.00000
Tl1 Tl 0.14927 0.65848 0.63568 1.00000
Tl2 Tl 0.64927 0.34152 0.86432 1.00000
Tl3 Tl 0.85073 0.34152 0.36432 1.00000
Tl4 Tl 0.35073 0.65848 0.13568 1.00000
H1 H 0.40623 0.67347 0.72510 1.00000
H2 H 0.90623 0.32653 0.77490 1.00000
H3 H 0.59377 0.32653 0.27490 1.00000
H4 H 0.09377 0.67347 0.22510 1.00000
H5 H 0.37362 0.90445 0.75283 1.00000
H6 H 0.87362 0.09555 0.74717 1.00000
H7 H 0.62638 0.09555 0.24717 1.00000
H8 H 0.12638 0.90445 0.25283 1.00000
H9 H 0.39423 0.08247 0.22187 1.00000
H10 H 0.89423 0.91753 0.27813 1.00000
H11 H 0.60577 0.91753 0.77813 1.00000
H12 H 0.10577 0.08247 0.72187 1.00000
H13 H 0.30636 0.01479 0.34666 1.00000
H14 H 0.80636 0.98521 0.15334 1.00000
H15 H 0.69364 0.98521 0.65334 1.00000
H16 H 0.19364 0.01479 0.84666 1.00000
H17 H 0.56821 0.66032 0.39007 1.00000
H18 H 0.06821 0.33968 0.10993 1.00000
H19 H 0.43179 0.33968 0.60993 1.00000
H20 H 0.93179 0.66032 0.89007 1.00000
H21 H 0.64764 0.67080 0.52010 1.00000
H22 H 0.14764 0.32920 0.97990 1.00000
H23 H 0.35236 0.32920 0.47990 1.00000
H24 H 0.85236 0.67080 0.02010 1.00000
S1 S 0.36113 0.27192 0.90720 1.00000
S2 S 0.86113 0.72808 0.59280 1.00000
S3 S 0.63887 0.72808 0.09280 1.00000
S4 S 0.13887 0.27192 0.40720 1.00000
O1 O 0.26700 0.41194 0.91084 1.00000
O2 O 0.76700 0.58806 0.58916 1.00000
O3 O 0.73300 0.58806 0.08916 1.00000
O4 O 0.23300 0.41194 0.41084 1.00000
O5 O 0.42102 0.23547 0.04839 1.00000
O6 O 0.92102 0.76453 0.45161 1.00000
O7 O 0.57898 0.76453 0.95161 1.00000
O8 O 0.07898 0.23547 0.54839 1.00000
O9 O 0.43171 0.38930 0.78277 1.00000
O10 O 0.93171 0.61070 0.71723 1.00000
O11 O 0.56829 0.61070 0.21723 1.00000
O12 O 0.06829 0.38930 0.28277 1.00000
O13 O 0.32659 0.05922 0.88040 1.00000
O14 O 0.82659 0.94078 0.61960 1.00000
O15 O 0.67341 0.94078 0.11960 1.00000
O16 O 0.17341 0.05922 0.38040 1.00000
O17 O 0.38846 0.82677 0.67537 1.00000
O18 O 0.88846 0.17323 0.82463 1.00000
O19 O 0.61154 0.17323 0.32463 1.00000
O20 O 0.11154 0.82677 0.17537 1.00000
O21 O 0.38030 0.98425 0.32199 1.00000
O22 O 0.88030 0.01575 0.17801 1.00000
O23 O 0.61970 0.01575 0.67801 1.00000
O24 O 0.11970 0.98425 0.82199 1.00000
O25 O 0.57343 0.70081 0.48605 1.00000
O26 O 0.07343 0.29919 0.01395 1.00000
O27 O 0.42657 0.29919 0.51395 1.00000
O28 O 0.92657 0.70081 0.98605 1.00000
