CaMn2AsO4
Alexandria ALEXAlex-ID: agm004868614 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D4_634_spg24
Ca3(AsO4)2 MnO CaO As
2022-07-18 15:32:50.715338
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004868614).
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 agm004868614
data_agm004868614
_cell_length_a 6.27778
_cell_length_b 6.27778
_cell_length_c 7.25347
_cell_angle_alpha 118.83049
_cell_angle_beta 118.83058
_cell_angle_gamma 90.60535
_cell_volume 208.09249
_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 0.00000 0.50000 0.00001 1.00000
Ca2 Ca 1.00000 0.50000 0.49999 1.00000
Mn1 Mn 0.50000 0.00000 0.00000 1.00000
Mn2 Mn 0.50000 0.00000 0.50000 1.00000
Mn3 Mn 0.00000 0.00000 0.50000 1.00000
Mn4 Mn 0.50000 0.50000 1.00000 1.00000
As1 As 0.50000 0.50000 0.50000 1.00000
As2 As 0.99999 0.00000 1.00000 1.00000
O1 O 0.24341 0.75558 0.97927 1.00000
O2 O 0.74442 0.25659 0.52073 1.00000
O3 O 0.25558 0.74340 0.47927 1.00000
O4 O 0.75660 0.24442 0.02073 1.00000
O5 O 0.80933 0.82833 0.10984 1.00000
O6 O 0.67167 0.69067 0.39016 1.00000
O7 O 0.32833 0.30934 0.60984 1.00000
O8 O 0.19067 0.17167 0.89016 1.00000
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