CaMnNi(P2O7)2
Alexandria ALEXAlex-ID: agm011034073 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD4E14_1_spg1
CaMn2(P2O7)2 CaNi3(P2O7)2 CaNi(PO3)4 NiO8
2024-04-08 19:27:42
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011034073).
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 agm011034073
data_agm011034073
_cell_length_a 4.83738
_cell_length_b 7.05426
_cell_length_c 8.19159
_cell_angle_alpha 88.66676
_cell_angle_beta 88.73702
_cell_angle_gamma 73.83486
_cell_volume 268.37114
_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 0.19541 0.25966 0.93154 1.00000
Mn1 Mn 0.20901 0.26558 0.50064 1.00000
Ni1 Ni 0.76539 0.73850 0.01178 1.00000
P1 P 0.36946 0.51131 0.20770 1.00000
P2 P 0.23068 0.87735 0.76303 1.00000
P3 P 0.76595 0.11232 0.27683 1.00000
P4 P 0.61264 0.48930 0.68959 1.00000
O1 O 0.04622 0.16916 0.31546 1.00000
O2 O 0.13197 0.07211 0.66017 1.00000
O3 O 0.13107 0.52964 0.08405 1.00000
O4 O 0.27241 0.48807 0.38624 1.00000
O5 O 0.39164 0.36307 0.69135 1.00000
O6 O 0.58097 0.10178 0.43105 1.00000
O7 O 0.57384 0.28828 0.15811 1.00000
O8 O 0.44692 0.71533 0.64881 1.00000
O9 O 0.39996 0.92310 0.90749 1.00000
O10 O 0.53811 0.65882 0.19609 1.00000
O11 O 0.73679 0.47242 0.86106 1.00000
O12 O 0.83263 0.43538 0.55068 1.00000
O13 O 0.84671 0.93866 0.16694 1.00000
O14 O 0.97782 0.80327 0.81127 1.00000
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