CaAlV(P2O7)2
Alexandria ALEXAlex-ID: agm011036743 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD4E14_13_spg1
CaV2(P2O7)2 Ca4P6O19 Al(PO3)3 AlPO4
2024-04-08 11:56:20
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011036743).
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 agm011036743
data_agm011036743
_cell_length_a 4.87097
_cell_length_b 7.05554
_cell_length_c 8.20415
_cell_angle_alpha 91.60263
_cell_angle_beta 90.31147
_cell_angle_gamma 109.13397
_cell_volume 266.24197
_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 0.53283 0.79991 0.61755 1.00000
Al1 Al 0.22077 0.72173 0.00930 1.00000
V1 V 0.79663 0.29136 0.48769 1.00000
P1 P 0.61728 0.48413 0.82847 1.00000
P2 P 0.80149 0.91638 0.20958 1.00000
P3 P 0.22984 0.08803 0.72543 1.00000
P4 P 0.40223 0.51666 0.30766 1.00000
O1 O 0.94726 0.12176 0.67401 1.00000
O2 O 0.88125 0.10355 0.31918 1.00000
O3 O 0.85755 0.53470 0.95347 1.00000
O4 O 0.72368 0.50076 0.65052 1.00000
O5 O 0.58034 0.37575 0.31593 1.00000
O6 O 0.42103 0.09021 0.57422 1.00000
O7 O 0.41361 0.25642 0.85521 1.00000
O8 O 0.63177 0.74368 0.34469 1.00000
O9 O 0.58659 0.90288 0.07141 1.00000
O10 O 0.41615 0.61311 0.84149 1.00000
O11 O 0.26238 0.52040 0.14480 1.00000
O12 O 0.19645 0.50226 0.45490 1.00000
O13 O 0.18118 0.88833 0.80877 1.00000
O14 O 0.06352 0.86147 0.15581 1.00000
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