Ca5GeP8
Alexandria ALEXAlex-ID: agm006116800 · Space group: I-4 (#82)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5C8_113_spg82
Ca5P8 Ca3(GeP2)2 CaP3
2023-08-11 06:00:29.991233
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006116800).
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 agm006116800
data_agm006116800
_cell_length_a 7.64604
_cell_length_b 7.64604
_cell_length_c 7.64604
_cell_angle_alpha 103.24367
_cell_angle_beta 103.24366
_cell_angle_gamma 122.80727
_cell_volume 329.87385
_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 0.93806 0.31451 0.92235 1.00000
Ca2 Ca 0.68549 0.60784 0.62355 1.00000
Ca3 Ca 0.39216 0.01571 0.07765 1.00000
Ca4 Ca 0.50000 0.50000 0.00000 1.00000
Ca5 Ca 0.98429 0.06194 0.37645 1.00000
Ge1 Ge 0.25000 0.75000 0.50000 1.00000
P1 P 0.95949 0.71162 0.07553 1.00000
P2 P 0.28838 0.36391 0.24787 1.00000
P3 P 0.47824 0.73758 0.34500 1.00000
P4 P 0.26242 0.60743 0.74066 1.00000
P5 P 0.86677 0.52176 0.25934 1.00000
P6 P 0.11604 0.04051 0.75213 1.00000
P7 P 0.63609 0.88396 0.92447 1.00000
P8 P 0.39257 0.13323 0.65500 1.00000
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