CsMgInP2
Alexandria ALEXAlex-ID: agm020797343 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD2_6_spg12
CsMgInP2
2024-12-31 11:24:06
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm020797343).
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
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# CIF generated by HEAS from Alexandria entry agm020797343
data_agm020797343
_cell_length_a 7.28298
_cell_length_b 7.28298
_cell_length_c 10.25472
_cell_angle_alpha 81.89833
_cell_angle_beta 98.10167
_cell_angle_gamma 145.23522
_cell_volume 306.75287
_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
Cs1 Cs 0.65310 0.34690 0.15200 1.00000
Cs2 Cs 0.34690 0.65310 0.84800 1.00000
Mg1 Mg 0.31758 0.68242 0.43510 1.00000
Mg2 Mg 0.68242 0.31758 0.56490 1.00000
In1 In 0.95120 0.04880 0.32541 1.00000
In2 In 0.04880 0.95120 0.67459 1.00000
P1 P 0.62050 0.37950 0.79196 1.00000
P2 P 0.37950 0.62050 0.20804 1.00000
P3 P 0.86990 0.13010 0.55869 1.00000
P4 P 0.13010 0.86990 0.44131 1.00000
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