Ca(ScGe)4
Alexandria ALEXAlex-ID: agm013129487 · Space group: P2_12_12_1 (#19)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C4_63_spg19
Ca2Sc3Ge4 Sc5Ge4
2024-12-31 00:40:50
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm013129487).
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 agm013129487
data_agm013129487
_cell_length_a 7.16429
_cell_length_b 7.47364
_cell_length_c 14.03617
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 751.54374
_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 0.74338 0.32549 0.65879 1.00000
Ca2 Ca 0.24338 0.17451 0.34121 1.00000
Ca3 Ca 0.75662 0.67451 0.15879 1.00000
Ca4 Ca 0.25662 0.82549 0.84121 1.00000
Sc1 Sc 0.40783 0.49438 0.49987 1.00000
Sc2 Sc 0.90783 0.00562 0.50013 1.00000
Sc3 Sc 0.09217 0.50562 0.99987 1.00000
Sc4 Sc 0.59217 0.99438 0.00013 1.00000
Sc5 Sc 0.43028 0.33465 0.12400 1.00000
Sc6 Sc 0.93028 0.16535 0.87600 1.00000
Sc7 Sc 0.06972 0.66535 0.62400 1.00000
Sc8 Sc 0.56972 0.83465 0.37600 1.00000
Sc9 Sc 0.07295 0.66849 0.37483 1.00000
Sc10 Sc 0.57295 0.83151 0.62517 1.00000
Sc11 Sc 0.42705 0.33151 0.87483 1.00000
Sc12 Sc 0.92705 0.16849 0.12517 1.00000
Sc13 Sc 0.76471 0.68482 0.85286 1.00000
Sc14 Sc 0.26471 0.81518 0.14714 1.00000
Sc15 Sc 0.73529 0.31518 0.35286 1.00000
Sc16 Sc 0.23529 0.18482 0.64714 1.00000
Ge1 Ge 0.58409 0.04107 0.20897 1.00000
Ge2 Ge 0.08409 0.45893 0.79103 1.00000
Ge3 Ge 0.91591 0.95893 0.70897 1.00000
Ge4 Ge 0.41591 0.54107 0.29103 1.00000
Ge5 Ge 0.90529 0.97027 0.29394 1.00000
Ge6 Ge 0.40529 0.52973 0.70606 1.00000
Ge7 Ge 0.59471 0.02973 0.79394 1.00000
Ge8 Ge 0.09471 0.47027 0.20606 1.00000
Ge9 Ge 0.54101 0.14072 0.50114 1.00000
Ge10 Ge 0.04101 0.35928 0.49886 1.00000
Ge11 Ge 0.95899 0.85928 0.00114 1.00000
Ge12 Ge 0.45899 0.64072 0.99886 1.00000
Ge13 Ge 0.76931 0.62281 0.49779 1.00000
Ge14 Ge 0.26931 0.87719 0.50221 1.00000
Ge15 Ge 0.73069 0.37719 0.99779 1.00000
Ge16 Ge 0.23069 0.12281 0.00221 1.00000
