SmGe3Pt5
Alexandria ALEXAlex-ID: agm012394077 · Space group: P6_3/m (#176)
Basic Information
Formula
SmGe3Pt5
Alex-ID
agm012394077
Elements
3
Sites
54
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
946.28
ų
Cell a
16.3967
Å
Cell b
16.3967
Å
Cell c
4.0642
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
SmGe3Pt5
Sm
6.00 · 11.1%
Ge
18.00 · 33.3%
Pt
30.00 · 55.6%
Energy & Stability
Energy above hull
0.0267
eV/atom
Formation energy
-0.6741
eV/atom
Corrected total energy
-330.4949
eV
Raw total energy
-330.4949
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.0473
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB3C5_126_spg176
Decomposition
Sm2Ge4Pt7 Sm2GePt6 GePt
Computed at
2024-11-07 13:47:45.044712
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: agm012394077).
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 agm012394077
data_agm012394077
_cell_length_a 16.39669
_cell_length_b 16.39669
_cell_length_c 4.06422
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 946.28089
_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 0.61336 0.70914 0.25000 1.00000
Sm2 Sm 0.70914 0.09578 0.75000 1.00000
Sm3 Sm 0.90422 0.61336 0.75000 1.00000
Sm4 Sm 0.09578 0.38664 0.25000 1.00000
Sm5 Sm 0.29086 0.90422 0.25000 1.00000
Sm6 Sm 0.38664 0.29086 0.75000 1.00000
Ge1 Ge 0.45063 0.68094 0.75000 1.00000
Ge2 Ge 0.68094 0.23031 0.25000 1.00000
Ge3 Ge 0.76969 0.45063 0.25000 1.00000
Ge4 Ge 0.23031 0.54937 0.75000 1.00000
Ge5 Ge 0.31906 0.76969 0.75000 1.00000
Ge6 Ge 0.54937 0.31906 0.25000 1.00000
Ge7 Ge 0.88426 0.75473 0.25000 1.00000
Ge8 Ge 0.11574 0.24527 0.75000 1.00000
Ge9 Ge 0.12953 0.88426 0.75000 1.00000
Ge10 Ge 0.24527 0.12953 0.25000 1.00000
Ge11 Ge 0.37174 0.43255 0.25000 1.00000
Ge12 Ge 0.43255 0.06080 0.75000 1.00000
Ge13 Ge 0.93920 0.37174 0.75000 1.00000
Ge14 Ge 0.06080 0.62826 0.25000 1.00000
Ge15 Ge 0.56745 0.93920 0.25000 1.00000
Ge16 Ge 0.62826 0.56745 0.75000 1.00000
Ge17 Ge 0.75473 0.87047 0.75000 1.00000
Ge18 Ge 0.87047 0.11574 0.25000 1.00000
Pt1 Pt 0.46566 0.54052 0.75000 1.00000
Pt2 Pt 0.15625 0.74530 0.75000 1.00000
Pt3 Pt 0.25470 0.41094 0.75000 1.00000
Pt4 Pt 0.74530 0.58906 0.25000 1.00000
Pt5 Pt 0.84375 0.25470 0.25000 1.00000
Pt6 Pt 0.41094 0.15625 0.25000 1.00000
Pt7 Pt 0.66478 0.43423 0.75000 1.00000
Pt8 Pt 0.43423 0.76945 0.25000 1.00000
Pt9 Pt 0.23055 0.66478 0.25000 1.00000
Pt10 Pt 0.76945 0.33522 0.75000 1.00000
Pt11 Pt 0.56577 0.23055 0.75000 1.00000
Pt12 Pt 0.33522 0.56577 0.25000 1.00000
Pt13 Pt 0.13269 0.10015 0.75000 1.00000
Pt14 Pt 0.10015 0.96746 0.25000 1.00000
Pt15 Pt 0.03254 0.13269 0.25000 1.00000
Pt16 Pt 0.96746 0.86731 0.75000 1.00000
Pt17 Pt 0.89985 0.03254 0.75000 1.00000
Pt18 Pt 0.86731 0.89985 0.25000 1.00000
Pt19 Pt 0.92514 0.46566 0.25000 1.00000
Pt20 Pt 0.07486 0.53434 0.75000 1.00000
Pt21 Pt 0.45948 0.92514 0.75000 1.00000
Pt22 Pt 0.53434 0.45948 0.25000 1.00000
Pt23 Pt 0.72591 0.95875 0.25000 1.00000
Pt24 Pt 0.95875 0.23284 0.75000 1.00000
Pt25 Pt 0.76716 0.72591 0.75000 1.00000
Pt26 Pt 0.23284 0.27409 0.25000 1.00000
Pt27 Pt 0.04125 0.76716 0.25000 1.00000
Pt28 Pt 0.27409 0.04125 0.75000 1.00000
Pt29 Pt 0.58906 0.84375 0.75000 1.00000
Pt30 Pt 0.54052 0.07486 0.25000 1.00000
