SrCrNi(P2O7)2
Alexandria ALEXAlex-ID: agm011028443 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD4E14_1_spg1
SrCr2(P2O7)2 SrNi3(P2O7)2 SrNiP2O7 Cr(PO3)3 SrO12
2024-04-14 07:14:35
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011028443).
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 agm011028443
data_agm011028443
_cell_length_a 4.91497
_cell_length_b 7.27187
_cell_length_c 8.02841
_cell_angle_alpha 89.07452
_cell_angle_beta 89.46384
_cell_angle_gamma 74.40330
_cell_volume 276.33789
_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
Sr1 Sr 0.16522 0.24036 0.45834 1.00000
Cr1 Cr 0.77210 0.73457 0.50614 1.00000
Ni1 Ni 0.21768 0.26125 0.00250 1.00000
P1 P 0.60525 0.49039 0.19818 1.00000
P2 P 0.75914 0.11943 0.76219 1.00000
P3 P 0.23048 0.86509 0.26039 1.00000
P4 P 0.38317 0.51764 0.71204 1.00000
O1 O 0.96520 0.80650 0.31016 1.00000
O2 O 0.80663 0.96206 0.63098 1.00000
O3 O 0.83234 0.43019 0.06866 1.00000
O4 O 0.73410 0.50861 0.37341 1.00000
O5 O 0.57810 0.64781 0.69506 1.00000
O6 O 0.40386 0.88570 0.41827 1.00000
O7 O 0.42689 0.70574 0.14663 1.00000
O8 O 0.55692 0.30135 0.64861 1.00000
O9 O 0.59677 0.09250 0.91633 1.00000
O10 O 0.40545 0.36220 0.21786 1.00000
O11 O 0.28358 0.49689 0.88697 1.00000
O12 O 0.14364 0.56218 0.58124 1.00000
O13 O 0.15370 0.05676 0.17075 1.00000
O14 O 0.03527 0.17486 0.78518 1.00000
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