KCrP2O7
Alexandria ALEXAlex-ID: agm003249558 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D7_3_spg14
KCrP2O7
2021-12-23 11:00:15.982208
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003249558).
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 agm003249558
data_agm003249558
_cell_length_a 10.08773
_cell_length_b 7.47301
_cell_length_c 8.31331
_cell_angle_alpha 73.00511
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 599.33677
_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
K1 K 0.67795 0.32235 0.55767 1.00000
K2 K 0.17795 0.67765 0.94233 1.00000
K3 K 0.32205 0.67765 0.44233 1.00000
K4 K 0.82205 0.32235 0.05767 1.00000
Cr1 Cr 0.89892 0.73663 0.23944 1.00000
Cr2 Cr 0.39892 0.26337 0.26056 1.00000
Cr3 Cr 0.10108 0.26337 0.76056 1.00000
Cr4 Cr 0.60108 0.73663 0.73944 1.00000
P1 P 0.63510 0.93865 0.30774 1.00000
P2 P 0.13510 0.06135 0.19226 1.00000
P3 P 0.36490 0.06135 0.69226 1.00000
P4 P 0.86490 0.93865 0.80774 1.00000
P5 P 0.59778 0.63012 0.16978 1.00000
P6 P 0.09778 0.36988 0.33022 1.00000
P7 P 0.40222 0.36988 0.83022 1.00000
P8 P 0.90222 0.63012 0.66978 1.00000
O1 O 0.59352 0.64053 0.98667 1.00000
O2 O 0.09352 0.35947 0.51333 1.00000
O3 O 0.40648 0.35947 0.01333 1.00000
O4 O 0.90648 0.64053 0.48667 1.00000
O5 O 0.76385 0.57987 0.74885 1.00000
O6 O 0.26385 0.42013 0.75115 1.00000
O7 O 0.23615 0.42013 0.25115 1.00000
O8 O 0.73615 0.57987 0.24885 1.00000
O9 O 0.50297 0.50607 0.72090 1.00000
O10 O 0.00297 0.49393 0.77910 1.00000
O11 O 0.49703 0.49393 0.27910 1.00000
O12 O 0.99703 0.50607 0.22090 1.00000
O13 O 0.55793 0.83473 0.18652 1.00000
O14 O 0.05793 0.16527 0.31348 1.00000
O15 O 0.44207 0.16527 0.81348 1.00000
O16 O 0.94207 0.83473 0.68652 1.00000
O17 O 0.71762 0.95148 0.75563 1.00000
O18 O 0.21762 0.04852 0.74437 1.00000
O19 O 0.28238 0.04852 0.24437 1.00000
O20 O 0.78238 0.95148 0.25563 1.00000
O21 O 0.92215 0.13654 0.76201 1.00000
O22 O 0.42215 0.86346 0.73799 1.00000
O23 O 0.07785 0.86346 0.23799 1.00000
O24 O 0.57785 0.13654 0.26201 1.00000
O25 O 0.89501 0.81934 0.98613 1.00000
O26 O 0.39501 0.18066 0.51387 1.00000
O27 O 0.10499 0.18066 0.01387 1.00000
O28 O 0.60499 0.81934 0.48613 1.00000
