Tl2Mo3PCO12
Alexandria ALEXAlex-ID: agm005246995 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D3E12_24_spg1
Tl2MoO4 Tl2Mo2P2O11 TlMo(CO3)2 MoO2
2023-05-08 04:34:07.571978
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005246995).
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
@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…
# CIF generated by HEAS from Alexandria entry agm005246995
data_agm005246995
_cell_length_a 7.35973
_cell_length_b 7.34739
_cell_length_c 8.51812
_cell_angle_alpha 63.99071
_cell_angle_beta 70.89889
_cell_angle_gamma 61.90303
_cell_volume 360.92322
_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 0.91445 0.88165 0.31861 1.00000
Tl2 Tl 0.38221 0.46779 0.67473 1.00000
Mo1 Mo 0.42397 0.46406 0.16515 1.00000
Mo2 Mo 0.45352 0.94111 0.15234 1.00000
Mo3 Mo 0.95080 0.44533 0.13197 1.00000
P1 P 0.36090 0.02717 0.57143 1.00000
C1 C 0.91966 0.10255 0.90482 1.00000
O1 O 0.44377 0.59395 0.93922 1.00000
O2 O 0.45675 0.01576 0.92854 1.00000
O3 O 0.99750 0.54366 0.90230 1.00000
O4 O 0.33590 0.71568 0.25096 1.00000
O5 O 0.72292 0.73111 0.18040 1.00000
O6 O 0.71833 0.36437 0.20725 1.00000
O7 O 0.11301 0.51717 0.21163 1.00000
O8 O 0.51047 0.16673 0.14747 1.00000
O9 O 0.13236 0.15325 0.18909 1.00000
O10 O 0.38448 0.24808 0.46171 1.00000
O11 O 0.39365 0.89074 0.46315 1.00000
O12 O 0.86140 0.20581 0.77125 1.00000
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