CaMnNb(P2O7)2
Alexandria ALEXAlex-ID: agm011038043 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD4E14_13_spg1
CaMn(PO3)4 Nb2(PO4)3 CaMnP2O7 Ca2P2O7 MnP4
2024-04-08 19:13:51
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011038043).
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 agm011038043
data_agm011038043
_cell_length_a 5.09330
_cell_length_b 7.39445
_cell_length_c 8.29701
_cell_angle_alpha 89.39985
_cell_angle_beta 87.49989
_cell_angle_gamma 72.87462
_cell_volume 298.34343
_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 0.19192 0.25551 0.44307 1.00000
Mn1 Mn 0.20272 0.25393 0.99069 1.00000
Nb1 Nb 0.76841 0.73231 0.50920 1.00000
P1 P 0.61164 0.48388 0.20664 1.00000
P2 P 0.76185 0.12415 0.75372 1.00000
P3 P 0.23972 0.87285 0.27217 1.00000
P4 P 0.36824 0.50486 0.70934 1.00000
O1 O 0.98592 0.80990 0.32523 1.00000
O2 O 0.80109 0.95366 0.63994 1.00000
O3 O 0.81287 0.42438 0.06765 1.00000
O4 O 0.76218 0.49370 0.36820 1.00000
O5 O 0.55618 0.63346 0.67844 1.00000
O6 O 0.39128 0.90561 0.42583 1.00000
O7 O 0.44351 0.70764 0.16930 1.00000
O8 O 0.54223 0.29317 0.64463 1.00000
O9 O 0.61458 0.10609 0.91078 1.00000
O10 O 0.40335 0.37464 0.23718 1.00000
O11 O 0.26805 0.50300 0.87993 1.00000
O12 O 0.14362 0.54681 0.58102 1.00000
O13 O 0.16180 0.05915 0.18412 1.00000
O14 O 0.02435 0.18336 0.75282 1.00000
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