PrTm3V4O12
Alexandria ALEXAlex-ID: agm011687802 · Space group: Pm (#6)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C4D12_7_spg6
TmVO3 PrVO3
2024-04-23 02:09:46.012869
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011687802).
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 agm011687802
data_agm011687802
_cell_length_a 7.70941
_cell_length_b 5.33672
_cell_length_c 5.69181
_cell_angle_alpha 88.62307
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 234.11041
_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
Pr1 Pr 0.00000 0.52323 0.43330 1.00000
Tm1 Tm 0.00000 0.98140 0.93410 1.00000
Tm2 Tm 0.50000 0.47188 0.57964 1.00000
Tm3 Tm 0.50000 0.01308 0.06346 1.00000
V1 V 0.74522 0.99851 0.50017 1.00000
V2 V 0.25307 0.50054 0.00126 1.00000
V3 V 0.25478 0.99851 0.50017 1.00000
V4 V 0.74693 0.50054 0.00126 1.00000
O1 O 0.68299 0.19676 0.80511 1.00000
O2 O 0.31310 0.30968 0.30962 1.00000
O3 O 0.19359 0.81698 0.18493 1.00000
O4 O 0.80119 0.69819 0.70371 1.00000
O5 O 0.80641 0.81698 0.18493 1.00000
O6 O 0.19881 0.69819 0.70371 1.00000
O7 O 0.31701 0.19676 0.80511 1.00000
O8 O 0.68690 0.30968 0.30962 1.00000
O9 O 0.00000 0.37491 0.02971 1.00000
O10 O 0.00000 0.09618 0.54950 1.00000
O11 O 0.50000 0.62532 0.95278 1.00000
O12 O 0.50000 0.87267 0.44790 1.00000
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