La4PmSm3As8
Alexandria ALEXAlex-ID: agm050181497 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C4D8_63_spg12
PmSm3As4 LaAs
2025-01-14 07:42:32
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm050181497).
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 agm050181497
data_agm050181497
_cell_length_a 8.59957
_cell_length_b 8.59957
_cell_length_c 8.59957
_cell_angle_alpha 59.97528
_cell_angle_beta 59.97528
_cell_angle_gamma 59.97528
_cell_volume 449.43956
_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
La1 La 0.50000 0.50000 0.50000 1.00000
La2 La 0.00000 0.00000 0.50000 1.00000
La3 La 0.00000 0.50000 0.00000 1.00000
La4 La 0.50000 0.00000 0.00000 1.00000
Pm1 Pm 0.00000 0.00000 0.00000 1.00000
Sm1 Sm 0.50000 0.00000 0.50000 1.00000
Sm2 Sm 0.00000 0.50000 0.50000 1.00000
Sm3 Sm 0.50000 0.50000 0.00000 1.00000
As1 As 0.74694 0.24796 0.24796 1.00000
As2 As 0.24796 0.74694 0.24796 1.00000
As3 As 0.25253 0.25253 0.25253 1.00000
As4 As 0.24796 0.24796 0.74694 1.00000
As5 As 0.75204 0.75204 0.25306 1.00000
As6 As 0.74747 0.74747 0.74747 1.00000
As7 As 0.75204 0.25306 0.75204 1.00000
As8 As 0.25306 0.75204 0.75204 1.00000
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