Na2CaPrTi4O12
Alexandria ALEXAlex-ID: agm011340211 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D4E12_1_spg8
Ca2Ti3O8 Na2Ti2O5 NaPrTi2O6 CaTiO3 NaO4
2024-05-04 18:16:34.236875
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011340211).
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
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# CIF generated by HEAS from Alexandria entry agm011340211
data_agm011340211
_cell_length_a 5.47731
_cell_length_b 5.49634
_cell_length_c 9.48689
_cell_angle_alpha 90.05286
_cell_angle_beta 106.27596
_cell_angle_gamma 120.00240
_cell_volume 233.97873
_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
Na1 Na 0.48918 0.36862 0.24650 1.00000
Na2 Na 0.48816 0.86950 0.74874 1.00000
Ca1 Ca 0.97794 0.59652 0.99195 1.00000
Pr1 Pr 0.99198 0.11454 0.49725 1.00000
Ti1 Ti 0.23952 0.23492 0.87883 1.00000
Ti2 Ti 0.24007 0.73885 0.36501 1.00000
Ti3 Ti 0.73211 0.98363 0.11869 1.00000
Ti4 Ti 0.74235 0.49322 0.63031 1.00000
O1 O 0.52106 0.44856 0.75929 1.00000
O2 O 0.54136 0.96013 0.26752 1.00000
O3 O 0.45043 0.60905 0.02185 1.00000
O4 O 0.46413 0.11754 0.51985 1.00000
O5 O 0.53961 0.15117 0.98879 1.00000
O6 O 0.53529 0.64955 0.48996 1.00000
O7 O 0.04347 0.90710 0.72614 1.00000
O8 O 0.04649 0.40807 0.22708 1.00000
O9 O 0.98213 0.36871 0.76428 1.00000
O10 O 0.98725 0.88096 0.26902 1.00000
O11 O 0.98977 0.04025 0.99408 1.00000
O12 O 0.99769 0.55914 0.49486 1.00000
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