TmPa2O6
Alexandria ALEXAlex-ID: agm097359060 · Space group: C2 (#5)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_891_spg12
TmPa2O6
2025-04-07 05:16:52
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097359060).
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 agm097359060
data_agm097359060
_cell_length_a 3.85279
_cell_length_b 3.85243
_cell_length_c 8.49014
_cell_angle_alpha 80.68551
_cell_angle_beta 80.68852
_cell_angle_gamma 89.54344
_cell_volume 122.69440
_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
Tm1 Tm 0.47262 0.52730 0.74999 1.00000
Pa1 Pa 0.85932 0.93813 0.06420 1.00000
Pa2 Pa 0.06174 0.14062 0.43579 1.00000
O1 O 0.91818 0.47248 0.93118 1.00000
O2 O 0.52733 0.08191 0.56879 1.00000
O3 O 0.42911 0.96744 0.89886 1.00000
O4 O 0.34832 0.14929 0.19099 1.00000
O5 O 0.03242 0.57088 0.60114 1.00000
O6 O 0.85096 0.65195 0.30905 1.00000
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