Tl2Mo15Se19
Alexandria ALEXAlex-ID: agm003283045 · Space group: R-3c (#167)
Basic Information
Formula
Tl2Mo15Se19
Alex-ID
agm003283045
Elements
3
Sites
72
Space group
R-3c (#167)
Crystal system
trigonal
Volume
1,640.68
ų
Cell a
9.8291
Å
Cell b
9.8291
Å
Cell c
20.4140
Å
α angle
76.07
°
β angle
76.07
°
γ angle
60.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Tl2Mo15Se19
Tl
4.00 · 5.6%
Mo
30.00 · 41.7%
Se
38.00 · 52.8%
Energy & Stability
Energy above hull
0.0373
eV/atom
Formation energy
-0.5209
eV/atom
Corrected total energy
-504.5439
eV
Raw total energy
-504.5439
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0438
eV
DOS at Fermi level
44.6051
Total magnetisation
0.0006
μB
Additional Information
Prototype ID
A2B15C19_0_spg167
Decomposition
Tl(MoSe)3 MoSe2 Mo
Computed at
2022-05-20 09:05:57.819232
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: agm003283045).
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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003283045
data_agm003283045
_cell_length_a 9.82914
_cell_length_b 9.82914
_cell_length_c 20.41398
_cell_angle_alpha 76.06947
_cell_angle_beta 76.06947
_cell_angle_gamma 60.00000
_cell_volume 1640.68372
_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 0.38900 0.38900 0.83301 1.00000
Tl2 Tl 0.88900 0.88900 0.33301 1.00000
Tl3 Tl 0.61100 0.61100 0.16699 1.00000
Tl4 Tl 0.11100 0.11100 0.66699 1.00000
Mo1 Mo 0.62813 0.50008 0.55821 1.00000
Mo2 Mo 0.50008 0.31358 0.55821 1.00000
Mo3 Mo 0.31358 0.62813 0.55821 1.00000
Mo4 Mo 0.81358 0.00008 0.05821 1.00000
Mo5 Mo 0.00008 0.12812 0.05821 1.00000
Mo6 Mo 0.12812 0.81358 0.05821 1.00000
Mo7 Mo 0.37187 0.49992 0.44179 1.00000
Mo8 Mo 0.49992 0.68642 0.44179 1.00000
Mo9 Mo 0.68642 0.37187 0.44179 1.00000
Mo10 Mo 0.18642 0.99992 0.94179 1.00000
Mo11 Mo 0.99992 0.87188 0.94179 1.00000
Mo12 Mo 0.87188 0.18642 0.94179 1.00000
Mo13 Mo 0.45088 0.27745 0.13291 1.00000
Mo14 Mo 0.27745 0.13876 0.13291 1.00000
Mo15 Mo 0.13876 0.45088 0.13291 1.00000
Mo16 Mo 0.63876 0.77745 0.63291 1.00000
Mo17 Mo 0.77745 0.95088 0.63291 1.00000
Mo18 Mo 0.95088 0.63876 0.63291 1.00000
Mo19 Mo 0.54912 0.72255 0.86709 1.00000
Mo20 Mo 0.72255 0.86124 0.86709 1.00000
Mo21 Mo 0.86124 0.54912 0.86709 1.00000
Mo22 Mo 0.36124 0.22255 0.36709 1.00000
Mo23 Mo 0.22255 0.04912 0.36709 1.00000
Mo24 Mo 0.04912 0.36124 0.36709 1.00000
Mo25 Mo 0.25000 0.40839 0.25000 1.00000
Mo26 Mo 0.40839 0.09161 0.25000 1.00000
Mo27 Mo 0.09161 0.25000 0.25000 1.00000
Mo28 Mo 0.59161 0.90839 0.75000 1.00000
Mo29 Mo 0.90839 0.75000 0.75000 1.00000
Mo30 Mo 0.75000 0.59161 0.75000 1.00000
Se1 Se 0.80695 0.19664 0.54972 1.00000
Se2 Se 0.19664 0.44669 0.54972 1.00000
Se3 Se 0.44669 0.80695 0.54972 1.00000
Se4 Se 0.94669 0.69664 0.04972 1.00000
Se5 Se 0.69664 0.30695 0.04972 1.00000
Se6 Se 0.30695 0.94669 0.04972 1.00000
Se7 Se 0.19305 0.80336 0.45028 1.00000
Se8 Se 0.80336 0.55331 0.45028 1.00000
Se9 Se 0.55331 0.19305 0.45028 1.00000
Se10 Se 0.05331 0.30336 0.95028 1.00000
Se11 Se 0.30336 0.69305 0.95028 1.00000
Se12 Se 0.69305 0.05331 0.95028 1.00000
Se13 Se 0.31212 0.57889 0.14300 1.00000
Se14 Se 0.57889 0.96599 0.14300 1.00000
Se15 Se 0.96599 0.31212 0.14300 1.00000
Se16 Se 0.46599 0.07889 0.64300 1.00000
Se17 Se 0.07889 0.81212 0.64300 1.00000
Se18 Se 0.81212 0.46599 0.64300 1.00000
Se19 Se 0.68788 0.42111 0.85700 1.00000
Se20 Se 0.42111 0.03401 0.85700 1.00000
Se21 Se 0.03401 0.68788 0.85700 1.00000
Se22 Se 0.53401 0.92111 0.35700 1.00000
Se23 Se 0.92111 0.18788 0.35700 1.00000
Se24 Se 0.18788 0.53401 0.35700 1.00000
Se25 Se 0.25000 0.94388 0.25000 1.00000
Se26 Se 0.94388 0.55612 0.25000 1.00000
Se27 Se 0.55612 0.25000 0.25000 1.00000
Se28 Se 0.05612 0.44388 0.75000 1.00000
Se29 Se 0.44388 0.75000 0.75000 1.00000
Se30 Se 0.75000 0.05612 0.75000 1.00000
Se31 Se 0.44610 0.44610 0.66171 1.00000
Se32 Se 0.94610 0.94610 0.16171 1.00000
Se33 Se 0.55390 0.55390 0.33829 1.00000
Se34 Se 0.05390 0.05390 0.83829 1.00000
Se35 Se 0.32365 0.32365 0.02904 1.00000
Se36 Se 0.82365 0.82365 0.52904 1.00000
Se37 Se 0.67635 0.67635 0.97096 1.00000
Se38 Se 0.17635 0.17635 0.47096 1.00000
