Sm3(Al3Au2)2
Alexandria ALEXAlex-ID: agm008299799 · Space group: Pnma (#62)
Basic Information
Formula
Sm3(Al3Au2)2
Alex-ID
agm008299799
Elements
3
Sites
52
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
1,074.51
ų
Cell a
4.3766
Å
Cell b
13.8739
Å
Cell c
17.6961
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sm3(Al3Au2)2
Sm
12.00 · 23.1%
Al
24.00 · 46.2%
Au
16.00 · 30.8%
Energy & Stability
Energy above hull
0.0045
eV/atom
Formation energy
-0.6991
eV/atom
Corrected total energy
-235.3643
eV
Raw total energy
-235.3643
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.5032
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A3B4C6_25_spg62
Decomposition
Sm2Al5Au3 SmAlAu
Computed at
2024-09-13 11:19:25.821104
Citation
Alexandria website
https://alexandria.icams.rub.de/
Attribution
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm008299799).
Reference
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
BibTeX
@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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm008299799
data_agm008299799
_cell_length_a 4.37658
_cell_length_b 13.87386
_cell_length_c 17.69611
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1074.51013
_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
Sm1 Sm 0.75000 0.42057 0.34994 1.00000
Sm2 Sm 0.75000 0.92057 0.15006 1.00000
Sm3 Sm 0.25000 0.57943 0.65006 1.00000
Sm4 Sm 0.25000 0.07943 0.84994 1.00000
Sm5 Sm 0.75000 0.19804 0.52723 1.00000
Sm6 Sm 0.75000 0.69804 0.97277 1.00000
Sm7 Sm 0.25000 0.80196 0.47277 1.00000
Sm8 Sm 0.25000 0.30196 0.02723 1.00000
Sm9 Sm 0.75000 0.13237 0.30641 1.00000
Sm10 Sm 0.75000 0.63237 0.19359 1.00000
Sm11 Sm 0.25000 0.86763 0.69359 1.00000
Sm12 Sm 0.25000 0.36763 0.80641 1.00000
Al1 Al 0.75000 0.47393 0.06674 1.00000
Al2 Al 0.75000 0.97393 0.43326 1.00000
Al3 Al 0.25000 0.52607 0.93326 1.00000
Al4 Al 0.25000 0.02607 0.56674 1.00000
Al5 Al 0.75000 0.44460 0.54467 1.00000
Al6 Al 0.75000 0.94460 0.95533 1.00000
Al7 Al 0.25000 0.55540 0.45533 1.00000
Al8 Al 0.25000 0.05540 0.04467 1.00000
Al9 Al 0.75000 0.24638 0.88737 1.00000
Al10 Al 0.75000 0.74638 0.61263 1.00000
Al11 Al 0.25000 0.75362 0.11263 1.00000
Al12 Al 0.25000 0.25362 0.38737 1.00000
Al13 Al 0.75000 0.22958 0.73337 1.00000
Al14 Al 0.75000 0.72958 0.76663 1.00000
Al15 Al 0.25000 0.77042 0.26663 1.00000
Al16 Al 0.25000 0.27042 0.23337 1.00000
Al17 Al 0.75000 0.16670 0.13146 1.00000
Al18 Al 0.75000 0.66670 0.36854 1.00000
Al19 Al 0.25000 0.83330 0.86854 1.00000
Al20 Al 0.25000 0.33330 0.63146 1.00000
Al21 Al 0.75000 0.04089 0.69324 1.00000
Al22 Al 0.75000 0.54089 0.80676 1.00000
Al23 Al 0.25000 0.95911 0.30676 1.00000
Al24 Al 0.25000 0.45911 0.19324 1.00000
Au1 Au 0.75000 0.42536 0.92712 1.00000
Au2 Au 0.75000 0.92536 0.57288 1.00000
Au3 Au 0.25000 0.57464 0.07288 1.00000
Au4 Au 0.25000 0.07464 0.42712 1.00000
Au5 Au 0.75000 0.41687 0.68880 1.00000
Au6 Au 0.75000 0.91687 0.81120 1.00000
Au7 Au 0.25000 0.58313 0.31120 1.00000
Au8 Au 0.25000 0.08313 0.18880 1.00000
Au9 Au 0.75000 0.34754 0.17489 1.00000
Au10 Au 0.75000 0.84754 0.32511 1.00000
Au11 Au 0.25000 0.65246 0.82511 1.00000
Au12 Au 0.25000 0.15246 0.67489 1.00000
Au13 Au 0.75000 0.12492 0.99018 1.00000
Au14 Au 0.75000 0.62492 0.50982 1.00000
Au15 Au 0.25000 0.87508 0.00982 1.00000
Au16 Au 0.25000 0.37508 0.49018 1.00000
