Ca4MgPa3P8
Alexandria ALEXAlex-ID: agm004736670 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C4D8_20_spg12
Pa3P4 Ca2PaP3 Ca(MgP)2 PaP2
2023-02-04 18:27:42.436998
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004736670).
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 agm004736670
data_agm004736670
_cell_length_a 8.08404
_cell_length_b 8.09546
_cell_length_c 8.08438
_cell_angle_alpha 119.95807
_cell_angle_beta 119.99864
_cell_angle_gamma 90.00000
_cell_volume 374.35653
_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 0.50000 0.00000 0.00000 1.00000
Ca2 Ca 0.50000 0.00000 0.50000 1.00000
Ca3 Ca 0.00000 0.00000 0.00000 1.00000
Ca4 Ca 0.00000 0.00000 0.50000 1.00000
Mg1 Mg 0.00000 0.50000 0.00000 1.00000
Pa1 Pa 0.50000 0.50000 0.00000 1.00000
Pa2 Pa 0.50000 0.50000 0.50000 1.00000
Pa3 Pa 0.00000 0.50000 0.50000 1.00000
P1 P 0.24498 0.72679 0.98178 1.00000
P2 P 0.24509 0.72687 0.49018 1.00000
P3 P 0.25627 0.26877 0.51254 1.00000
P4 P 0.73680 0.72679 0.98178 1.00000
P5 P 0.26320 0.27321 0.01822 1.00000
P6 P 0.74373 0.73123 0.48746 1.00000
P7 P 0.75491 0.27313 0.50982 1.00000
P8 P 0.75502 0.27321 0.01822 1.00000
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