Ca2Sm2Hf3MnO12
Alexandria ALEXAlex-ID: agm010743735 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D3E12_32_spg1
Sm2Hf2O7 CaHfO3 Sm2O3 MnO
2024-05-14 21:24:32.974583
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010743735).
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 agm010743735
data_agm010743735
_cell_length_a 5.58327
_cell_length_b 5.83265
_cell_length_c 8.06712
_cell_angle_alpha 90.33456
_cell_angle_beta 90.47044
_cell_angle_gamma 90.19626
_cell_volume 262.69309
_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
Ca1 Ca 0.48833 0.45611 0.23496 1.00000
Ca2 Ca 0.98908 0.05801 0.76631 1.00000
Sm1 Sm 0.01795 0.92875 0.23309 1.00000
Sm2 Sm 0.51953 0.55731 0.76225 1.00000
Hf1 Hf 0.50056 0.00301 0.50061 1.00000
Hf2 Hf 0.00110 0.49336 0.49827 1.00000
Hf3 Hf 0.50096 0.00633 0.99999 1.00000
Mn1 Mn 0.00329 0.49399 0.99948 1.00000
O1 O 0.19342 0.18197 0.05356 1.00000
O2 O 0.29219 0.71074 0.43838 1.00000
O3 O 0.78903 0.78904 0.56397 1.00000
O4 O 0.67850 0.30502 0.94466 1.00000
O5 O 0.79818 0.81221 0.94998 1.00000
O6 O 0.69589 0.29842 0.56444 1.00000
O7 O 0.19531 0.19485 0.43482 1.00000
O8 O 0.31115 0.71031 0.05566 1.00000
O9 O 0.61440 0.04172 0.25398 1.00000
O10 O 0.88840 0.54564 0.26018 1.00000
O11 O 0.39621 0.95864 0.74744 1.00000
O12 O 0.12650 0.45457 0.73797 1.00000
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