Na2CaAsCO7
Alexandria ALEXAlex-ID: agm010898379 · Space group: P2_1/m (#11)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD2E7_105_spg2
NaCaAsO4 Na5As3O10 Na2Ca2(CO3)3 NaO4 Ca(AsO3)2
2024-05-09 12:03:03.878999
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010898379).
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 agm010898379
data_agm010898379
_cell_length_a 7.25910
_cell_length_b 5.19439
_cell_length_c 9.67373
_cell_angle_alpha 89.53566
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 364.75198
_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
Na1 Na 0.00865 0.23981 0.73301 1.00000
Na2 Na 0.49135 0.23981 0.73301 1.00000
Na3 Na 0.99135 0.76019 0.26699 1.00000
Na4 Na 0.50865 0.76019 0.26699 1.00000
Ca1 Ca 0.75000 0.78090 0.88542 1.00000
Ca2 Ca 0.25000 0.21910 0.11458 1.00000
As1 As 0.25000 0.69768 0.90293 1.00000
As2 As 0.75000 0.30232 0.09707 1.00000
C1 C 0.75000 0.74833 0.57133 1.00000
C2 C 0.25000 0.25167 0.42867 1.00000
O1 O 0.25000 0.26526 0.56060 1.00000
O2 O 0.75000 0.96768 0.63176 1.00000
O3 O 0.75000 0.54234 0.64615 1.00000
O4 O 0.44563 0.81456 0.82662 1.00000
O5 O 0.05437 0.81456 0.82662 1.00000
O6 O 0.75000 0.24000 0.92001 1.00000
O7 O 0.25000 0.36577 0.88972 1.00000
O8 O 0.75000 0.63423 0.11028 1.00000
O9 O 0.25000 0.76000 0.07999 1.00000
O10 O 0.94563 0.18544 0.17338 1.00000
O11 O 0.55437 0.18544 0.17338 1.00000
O12 O 0.25000 0.45766 0.35385 1.00000
O13 O 0.25000 0.03232 0.36824 1.00000
O14 O 0.75000 0.73474 0.43940 1.00000
