Sm23Mg4Pt7
Alexandria ALEXAlex-ID: agm006225751 · Space group: P6_3mc (#186)
Basic Information
Formula
Sm23Mg4Pt7
Alex-ID
agm006225751
Elements
3
Sites
68
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
1,966.08
ų
Cell a
10.0057
Å
Cell b
10.0057
Å
Cell c
22.6764
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sm23Mg4Pt7
Sm
46.00 · 67.6%
Mg
8.00 · 11.8%
Pt
14.00 · 20.6%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.5591
eV/atom
Corrected total energy
-353.2876
eV
Raw total energy
-353.2876
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0272
eV
DOS at Fermi level
71.6033
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A4B7C23_0_spg186
Decomposition
Sm23Mg4Pt7
Computed at
2023-11-06 04:16:46
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: agm006225751).
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 agm006225751
data_agm006225751
_cell_length_a 10.00572
_cell_length_b 10.00572
_cell_length_c 22.67637
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 1966.07778
_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 0.20705 0.41409 0.72062 1.00000
Sm2 Sm 0.20705 0.79295 0.72062 1.00000
Sm3 Sm 0.79295 0.58591 0.22062 1.00000
Sm4 Sm 0.58591 0.79295 0.72062 1.00000
Sm5 Sm 0.79295 0.20705 0.22062 1.00000
Sm6 Sm 0.41409 0.20705 0.22062 1.00000
Sm7 Sm 0.79332 0.58663 0.94641 1.00000
Sm8 Sm 0.79332 0.20668 0.94641 1.00000
Sm9 Sm 0.20668 0.41337 0.44641 1.00000
Sm10 Sm 0.41337 0.20668 0.94641 1.00000
Sm11 Sm 0.20668 0.79332 0.44641 1.00000
Sm12 Sm 0.58663 0.79332 0.44641 1.00000
Sm13 Sm 0.21195 0.42390 0.99085 1.00000
Sm14 Sm 0.21195 0.78805 0.99085 1.00000
Sm15 Sm 0.78805 0.57610 0.49085 1.00000
Sm16 Sm 0.57610 0.78805 0.99085 1.00000
Sm17 Sm 0.78805 0.21195 0.49085 1.00000
Sm18 Sm 0.42390 0.21195 0.49085 1.00000
Sm19 Sm 0.87007 0.74015 0.63573 1.00000
Sm20 Sm 0.87007 0.12993 0.63573 1.00000
Sm21 Sm 0.12993 0.25985 0.13573 1.00000
Sm22 Sm 0.25985 0.12993 0.63573 1.00000
Sm23 Sm 0.12993 0.87007 0.13573 1.00000
Sm24 Sm 0.74015 0.87007 0.13573 1.00000
Sm25 Sm 0.45583 0.91167 0.85687 1.00000
Sm26 Sm 0.45583 0.54417 0.85687 1.00000
Sm27 Sm 0.54417 0.08833 0.35687 1.00000
Sm28 Sm 0.08833 0.54417 0.85687 1.00000
Sm29 Sm 0.54417 0.45583 0.35687 1.00000
Sm30 Sm 0.91167 0.45583 0.35687 1.00000
Sm31 Sm 0.00000 0.00000 0.99728 1.00000
Sm32 Sm 0.00000 0.00000 0.49728 1.00000
Sm33 Sm 0.46148 0.92296 0.58465 1.00000
Sm34 Sm 0.46148 0.53852 0.58465 1.00000
Sm35 Sm 0.53852 0.07704 0.08465 1.00000
Sm36 Sm 0.07704 0.53852 0.58465 1.00000
Sm37 Sm 0.53852 0.46148 0.08465 1.00000
Sm38 Sm 0.92296 0.46148 0.08465 1.00000
Sm39 Sm 0.79891 0.59781 0.78302 1.00000
Sm40 Sm 0.79891 0.20109 0.78302 1.00000
Sm41 Sm 0.20109 0.40219 0.28302 1.00000
Sm42 Sm 0.40219 0.20109 0.78302 1.00000
Sm43 Sm 0.20109 0.79891 0.28302 1.00000
Sm44 Sm 0.59781 0.79891 0.28302 1.00000
Sm45 Sm 0.66667 0.33333 0.64086 1.00000
Sm46 Sm 0.33333 0.66667 0.14086 1.00000
Mg1 Mg 0.00000 0.00000 0.75004 1.00000
Mg2 Mg 0.00000 0.00000 0.25004 1.00000
Mg3 Mg 0.10627 0.21253 0.86363 1.00000
Mg4 Mg 0.10627 0.89373 0.86363 1.00000
Mg5 Mg 0.89373 0.78747 0.36363 1.00000
Mg6 Mg 0.78747 0.89373 0.86363 1.00000
Mg7 Mg 0.89373 0.10627 0.36363 1.00000
Mg8 Mg 0.21253 0.10627 0.36363 1.00000
Pt1 Pt 0.52306 0.04611 0.70993 1.00000
Pt2 Pt 0.52306 0.47694 0.70993 1.00000
Pt3 Pt 0.47694 0.95389 0.20993 1.00000
Pt4 Pt 0.95389 0.47694 0.70993 1.00000
Pt5 Pt 0.47694 0.52306 0.20993 1.00000
Pt6 Pt 0.04611 0.52306 0.20993 1.00000
Pt7 Pt 0.66667 0.33333 0.86134 1.00000
Pt8 Pt 0.33333 0.66667 0.36134 1.00000
Pt9 Pt 0.14291 0.28582 0.56402 1.00000
Pt10 Pt 0.14291 0.85709 0.56402 1.00000
Pt11 Pt 0.85709 0.71418 0.06402 1.00000
Pt12 Pt 0.71418 0.85709 0.56402 1.00000
Pt13 Pt 0.85709 0.14291 0.06402 1.00000
Pt14 Pt 0.28582 0.14291 0.06402 1.00000
