CrInPt6
Alexandria ALEXAlex-ID: agm070084636 · Space group: Cmmm (#65)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC6_17_spg65
InPt3 CrPt3
2024-11-07 06:24:06.694202
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm070084636).
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 agm070084636
data_agm070084636
_cell_length_a 6.89540
_cell_length_b 6.89540
_cell_length_c 11.29494
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 109.65834
_cell_volume 505.73453
_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
Cr1 Cr 0.75193 0.24807 0.50000 1.00000
Cr2 Cr 0.24807 0.75193 0.50000 1.00000
Cr3 Cr 0.50000 0.50000 0.74545 1.00000
Cr4 Cr 0.50000 0.50000 0.25455 1.00000
In1 In 0.75340 0.24660 0.00000 1.00000
In2 In 0.24660 0.75340 0.00000 1.00000
In3 In 0.00000 0.00000 0.74904 1.00000
In4 In 0.00000 0.00000 0.25096 1.00000
Pt1 Pt 0.74719 0.25281 0.74230 1.00000
Pt2 Pt 0.38074 0.13403 0.87052 1.00000
Pt3 Pt 0.61926 0.86597 0.87052 1.00000
Pt4 Pt 0.25281 0.74719 0.74230 1.00000
Pt5 Pt 0.86597 0.61926 0.87052 1.00000
Pt6 Pt 0.13403 0.38074 0.87052 1.00000
Pt7 Pt 0.00000 0.00000 0.50000 1.00000
Pt8 Pt 0.61927 0.87228 0.62126 1.00000
Pt9 Pt 0.87228 0.61927 0.62126 1.00000
Pt10 Pt 0.74719 0.25281 0.25770 1.00000
Pt11 Pt 0.38073 0.12772 0.37874 1.00000
Pt12 Pt 0.61927 0.87228 0.37874 1.00000
Pt13 Pt 0.25281 0.74719 0.25770 1.00000
Pt14 Pt 0.87228 0.61927 0.37874 1.00000
Pt15 Pt 0.12772 0.38073 0.37874 1.00000
Pt16 Pt 0.00000 0.00000 0.00000 1.00000
Pt17 Pt 0.61926 0.86597 0.12948 1.00000
Pt18 Pt 0.86597 0.61926 0.12948 1.00000
Pt19 Pt 0.50000 0.50000 0.50000 1.00000
Pt20 Pt 0.12772 0.38073 0.62126 1.00000
Pt21 Pt 0.38073 0.12772 0.62126 1.00000
Pt22 Pt 0.50000 0.50000 0.00000 1.00000
Pt23 Pt 0.13403 0.38074 0.12948 1.00000
Pt24 Pt 0.38074 0.13403 0.12948 1.00000
