CaInPt
Alexandria ALEXAlex-ID: agm005661071 · Space group: P2_1/m (#11)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC_9347_spg11
CaInPt
2023-06-17 02:08:03.034939
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005661071).
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 agm005661071
data_agm005661071
_cell_length_a 4.32264
_cell_length_b 7.44293
_cell_length_c 12.82806
_cell_angle_alpha 89.20468
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 412.67892
_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 0.53108 0.37881 1.00000
Ca2 Ca 0.25000 0.96511 0.71136 1.00000
Ca3 Ca 0.75000 0.03489 0.28864 1.00000
Ca4 Ca 0.75000 0.64798 0.08006 1.00000
Ca5 Ca 0.25000 0.46892 0.62119 1.00000
Ca6 Ca 0.25000 0.35202 0.91994 1.00000
In1 In 0.25000 0.98783 0.08818 1.00000
In2 In 0.25000 0.84884 0.45548 1.00000
In3 In 0.75000 0.63010 0.79421 1.00000
In4 In 0.75000 0.15116 0.54452 1.00000
In5 In 0.25000 0.36990 0.20579 1.00000
In6 In 0.75000 0.01217 0.91182 1.00000
Pt1 Pt 0.25000 0.76387 0.91042 1.00000
Pt2 Pt 0.75000 0.26104 0.74949 1.00000
Pt3 Pt 0.75000 0.76713 0.58366 1.00000
Pt4 Pt 0.75000 0.23613 0.08958 1.00000
Pt5 Pt 0.25000 0.23287 0.41634 1.00000
Pt6 Pt 0.25000 0.73896 0.25051 1.00000
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