KCa2Mg2Sb3
Alexandria ALEXAlex-ID: agm019694450 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D3_26_spg62
Ca2MgSb2 KMgSb
2024-12-28 04:30:55
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm019694450).
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 agm019694450
data_agm019694450
_cell_length_a 4.84234
_cell_length_b 12.34338
_cell_length_c 16.10771
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 962.77215
_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
K1 K 0.75000 0.41258 0.95480 1.00000
K2 K 0.75000 0.91258 0.54520 1.00000
K3 K 0.25000 0.58742 0.04520 1.00000
K4 K 0.25000 0.08742 0.45480 1.00000
Ca1 Ca 0.75000 0.10215 0.07749 1.00000
Ca2 Ca 0.75000 0.60215 0.42251 1.00000
Ca3 Ca 0.25000 0.89785 0.92251 1.00000
Ca4 Ca 0.25000 0.39785 0.57749 1.00000
Ca5 Ca 0.75000 0.36357 0.21799 1.00000
Ca6 Ca 0.75000 0.86357 0.28201 1.00000
Ca7 Ca 0.25000 0.63643 0.78201 1.00000
Ca8 Ca 0.25000 0.13643 0.71799 1.00000
Mg1 Mg 0.75000 0.29923 0.42425 1.00000
Mg2 Mg 0.75000 0.79923 0.07575 1.00000
Mg3 Mg 0.25000 0.70077 0.57575 1.00000
Mg4 Mg 0.25000 0.20077 0.92425 1.00000
Mg5 Mg 0.75000 0.37525 0.71979 1.00000
Mg6 Mg 0.75000 0.87525 0.78021 1.00000
Mg7 Mg 0.25000 0.62475 0.28021 1.00000
Mg8 Mg 0.25000 0.12475 0.21979 1.00000
Sb1 Sb 0.75000 0.08031 0.87671 1.00000
Sb2 Sb 0.75000 0.58031 0.62329 1.00000
Sb3 Sb 0.25000 0.91969 0.12329 1.00000
Sb4 Sb 0.25000 0.41969 0.37671 1.00000
Sb5 Sb 0.75000 0.12126 0.30512 1.00000
Sb6 Sb 0.75000 0.62126 0.19488 1.00000
Sb7 Sb 0.25000 0.87874 0.69488 1.00000
Sb8 Sb 0.25000 0.37874 0.80512 1.00000
Sb9 Sb 0.75000 0.71147 0.90995 1.00000
Sb10 Sb 0.75000 0.21147 0.59005 1.00000
Sb11 Sb 0.25000 0.28853 0.09005 1.00000
Sb12 Sb 0.25000 0.78853 0.40995 1.00000
