CaPmAg3
Alexandria ALEXAlex-ID: agm003726344 · Space group: Cmcm (#63)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_4896_spg63
PmAg2 CaAg
2022-04-29 22:40:07.849718
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003726344).
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 agm003726344
data_agm003726344
_cell_length_a 7.92811
_cell_length_b 8.90139
_cell_length_c 8.90139
_cell_angle_alpha 53.23197
_cell_angle_beta 90.00330
_cell_angle_gamma 90.00331
_cell_volume 503.21500
_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 0.75000 0.58471 0.96300 1.00000
Ca2 Ca 0.75000 0.03700 0.41529 1.00000
Ca3 Ca 0.25000 0.41529 0.03700 1.00000
Ca4 Ca 0.25000 0.96300 0.58471 1.00000
Pm1 Pm 0.25000 0.10299 0.89701 1.00000
Pm2 Pm 0.75000 0.89701 0.10299 1.00000
Pm3 Pm 0.25000 0.56507 0.43493 1.00000
Pm4 Pm 0.75000 0.43493 0.56507 1.00000
Ag1 Ag 0.56979 0.27528 0.94882 1.00000
Ag2 Ag 0.93021 0.05118 0.72472 1.00000
Ag3 Ag 0.43021 0.72472 0.05118 1.00000
Ag4 Ag 0.06979 0.94882 0.27528 1.00000
Ag5 Ag 0.06981 0.72472 0.05119 1.00000
Ag6 Ag 0.43019 0.94881 0.27528 1.00000
Ag7 Ag 0.93019 0.27528 0.94881 1.00000
Ag8 Ag 0.56981 0.05119 0.72472 1.00000
Ag9 Ag 0.50001 0.34918 0.34916 1.00000
Ag10 Ag 0.99999 0.65084 0.65082 1.00000
Ag11 Ag 0.49999 0.65082 0.65084 1.00000
Ag12 Ag 0.00001 0.34916 0.34918 1.00000
