Tl4Mo5O17
Alexandria ALEXAlex-ID: agm005277799 · Space group: P-1 (#2)
Basic Information
Formula
Tl4Mo5O17
Alex-ID
agm005277799
Elements
3
Sites
52
Space group
P-1 (#2)
Crystal system
triclinic
Volume
935.94
ų
Cell a
7.9675
Å
Cell b
11.0945
Å
Cell c
11.1301
Å
α angle
75.72
°
β angle
81.56
°
γ angle
81.11
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Tl4Mo5O17
Tl
8.00 · 15.4%
Mo
10.00 · 19.2%
O
34.00 · 65.4%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.8761
eV/atom
Corrected total energy
-393.3800
eV
Raw total energy
-334.1921
eV
Electronic Structure
Indirect band gap
2.5303
eV
Direct band gap
2.5692
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A4B5C17_2_spg2
Decomposition
Tl4Mo5O17
Computed at
2023-03-30 02:20:04.093565
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: agm005277799).
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 agm005277799
data_agm005277799
_cell_length_a 7.96754
_cell_length_b 11.09454
_cell_length_c 11.13011
_cell_angle_alpha 75.72039
_cell_angle_beta 81.56298
_cell_angle_gamma 81.11470
_cell_volume 935.93738
_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 0.08991 0.10171 0.20141 1.00000
Tl2 Tl 0.26863 0.58160 0.89815 1.00000
Tl3 Tl 0.59023 0.26944 0.78346 1.00000
Tl4 Tl 0.62533 0.16902 0.46994 1.00000
Tl5 Tl 0.40977 0.73056 0.21654 1.00000
Tl6 Tl 0.37467 0.83098 0.53006 1.00000
Tl7 Tl 0.91009 0.89829 0.79859 1.00000
Tl8 Tl 0.73137 0.41840 0.10185 1.00000
Mo1 Mo 0.39201 0.94495 0.83463 1.00000
Mo2 Mo 0.18963 0.48694 0.56803 1.00000
Mo3 Mo 0.90346 0.74728 0.18550 1.00000
Mo4 Mo 0.60799 0.05505 0.16537 1.00000
Mo5 Mo 0.13603 0.19319 0.52392 1.00000
Mo6 Mo 0.86397 0.80681 0.47608 1.00000
Mo7 Mo 0.09654 0.25272 0.81450 1.00000
Mo8 Mo 0.81242 0.57223 0.72526 1.00000
Mo9 Mo 0.81037 0.51306 0.43197 1.00000
Mo10 Mo 0.18758 0.42777 0.27474 1.00000
O1 O 0.02123 0.39235 0.45867 1.00000
O2 O 0.68816 0.16819 0.22553 1.00000
O3 O 0.00590 0.13918 0.43852 1.00000
O4 O 0.99240 0.42427 0.72196 1.00000
O5 O 0.24217 0.31837 0.87682 1.00000
O6 O 0.64791 0.50485 0.83339 1.00000
O7 O 0.77721 0.91654 0.15397 1.00000
O8 O 0.92323 0.23277 0.92983 1.00000
O9 O 0.44569 0.86885 0.98445 1.00000
O10 O 0.07856 0.36064 0.18560 1.00000
O11 O 0.55431 0.13115 0.01555 1.00000
O12 O 0.75783 0.68163 0.12318 1.00000
O13 O 0.22279 0.08346 0.84603 1.00000
O14 O 0.70143 0.43971 0.35085 1.00000
O15 O 0.31184 0.83181 0.77447 1.00000
O16 O 0.58342 0.99268 0.74394 1.00000
O17 O 0.92144 0.63936 0.81440 1.00000
O18 O 0.35209 0.49515 0.16661 1.00000
O19 O 0.73716 0.68640 0.37849 1.00000
O20 O 0.29862 0.06785 0.56478 1.00000
O21 O 0.99924 0.18893 0.67653 1.00000
O22 O 0.70667 0.72072 0.62648 1.00000
O23 O 0.97877 0.60765 0.54133 1.00000
O24 O 0.26284 0.31360 0.62151 1.00000
O25 O 0.29857 0.56029 0.64915 1.00000
O26 O 0.70138 0.93215 0.43522 1.00000
O27 O 0.29333 0.27928 0.37352 1.00000
O28 O 0.07677 0.76723 0.07017 1.00000
O29 O 0.41658 0.00732 0.25606 1.00000
O30 O 0.99410 0.86082 0.56148 1.00000
O31 O 0.00076 0.81107 0.32347 1.00000
O32 O 0.70911 0.47774 0.58871 1.00000
O33 O 0.29089 0.52226 0.41129 1.00000
O34 O 0.00760 0.57573 0.27804 1.00000
