Sm23Hg4Ru7
Alexandria ALEXAlex-ID: agm008588657 · Space group: P6_3mc (#186)
Basic Information
Formula
Sm23Hg4Ru7
Alex-ID
agm008588657
Elements
3
Sites
68
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
1,862.19
ų
Cell a
9.8673
Å
Cell b
9.8673
Å
Cell c
22.0833
Å
α angle
90.01
°
β angle
89.99
°
γ angle
60.01
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sm23Hg4Ru7
Sm
46.00 · 67.6%
Hg
8.00 · 11.8%
Ru
14.00 · 20.6%
Energy & Stability
Energy above hull
0.0054
eV/atom
Formation energy
-0.3018
eV/atom
Corrected total energy
-370.5518
eV
Raw total energy
-370.5518
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0090
eV
DOS at Fermi level
62.9673
Total magnetisation
-0.0001
μB
Additional Information
Prototype ID
A4B7C23_0_spg186
Decomposition
Sm4HgRu Sm5Ru2 Sm5HgRu2
Computed at
2025-02-06 13:55:51
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: agm008588657).
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 agm008588657
data_agm008588657
_cell_length_a 9.86726
_cell_length_b 9.86726
_cell_length_c 22.08326
_cell_angle_alpha 90.00627
_cell_angle_beta 89.99373
_cell_angle_gamma 60.00840
_cell_volume 1862.18994
_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 0.79391 0.79095 0.72073 1.00000
Sm2 Sm 0.41557 0.79088 0.72079 1.00000
Sm3 Sm 0.20905 0.20609 0.22073 1.00000
Sm4 Sm 0.79396 0.41236 0.72068 1.00000
Sm5 Sm 0.58764 0.20604 0.22068 1.00000
Sm6 Sm 0.20912 0.58443 0.22079 1.00000
Sm7 Sm 0.20812 0.20531 0.94686 1.00000
Sm8 Sm 0.58756 0.20515 0.94689 1.00000
Sm9 Sm 0.79469 0.79188 0.44686 1.00000
Sm10 Sm 0.20809 0.58464 0.94686 1.00000
Sm11 Sm 0.41536 0.79191 0.44686 1.00000
Sm12 Sm 0.79485 0.41244 0.44689 1.00000
Sm13 Sm 0.79450 0.79152 0.99090 1.00000
Sm14 Sm 0.41473 0.79179 0.99086 1.00000
Sm15 Sm 0.20848 0.20550 0.49090 1.00000
Sm16 Sm 0.79448 0.41215 0.99079 1.00000
Sm17 Sm 0.58785 0.20552 0.49079 1.00000
Sm18 Sm 0.20821 0.58527 0.49086 1.00000
Sm19 Sm 0.12782 0.12436 0.63713 1.00000
Sm20 Sm 0.74858 0.12442 0.63704 1.00000
Sm21 Sm 0.87564 0.87218 0.13713 1.00000
Sm22 Sm 0.12775 0.74537 0.63721 1.00000
Sm23 Sm 0.25463 0.87225 0.13721 1.00000
Sm24 Sm 0.87558 0.25142 0.13704 1.00000
Sm25 Sm 0.54170 0.53890 0.85580 1.00000
Sm26 Sm 0.91952 0.53900 0.85579 1.00000
Sm27 Sm 0.46110 0.45830 0.35580 1.00000
Sm28 Sm 0.54176 0.91685 0.85587 1.00000
Sm29 Sm 0.08315 0.45824 0.35587 1.00000
Sm30 Sm 0.46100 0.08048 0.35579 1.00000
Sm31 Sm 0.00132 0.99854 0.99709 1.00000
Sm32 Sm 0.00146 0.99868 0.49709 1.00000
Sm33 Sm 0.54192 0.53878 0.58410 1.00000
Sm34 Sm 0.92034 0.53881 0.58411 1.00000
Sm35 Sm 0.46122 0.45808 0.08410 1.00000
Sm36 Sm 0.54202 0.91707 0.58409 1.00000
Sm37 Sm 0.08293 0.45798 0.08409 1.00000
Sm38 Sm 0.46119 0.07966 0.08411 1.00000
Sm39 Sm 0.20400 0.20110 0.78285 1.00000
Sm40 Sm 0.59518 0.20103 0.78275 1.00000
Sm41 Sm 0.79890 0.79600 0.28285 1.00000
Sm42 Sm 0.20397 0.59218 0.78283 1.00000
Sm43 Sm 0.40782 0.79603 0.28283 1.00000
Sm44 Sm 0.79897 0.40482 0.28275 1.00000
Sm45 Sm 0.33458 0.33145 0.64709 1.00000
Sm46 Sm 0.66855 0.66542 0.14709 1.00000
Hg1 Hg 0.00106 0.99804 0.74704 1.00000
Hg2 Hg 0.00196 0.99894 0.24704 1.00000
Hg3 Hg 0.88886 0.88612 0.86422 1.00000
Hg4 Hg 0.22535 0.88608 0.86418 1.00000
Hg5 Hg 0.11388 0.11114 0.36422 1.00000
Hg6 Hg 0.88882 0.22253 0.86414 1.00000
Hg7 Hg 0.77747 0.11118 0.36414 1.00000
Hg8 Hg 0.11392 0.77465 0.36418 1.00000
Ru1 Ru 0.48409 0.48129 0.70961 1.00000
Ru2 Ru 0.03491 0.48113 0.70967 1.00000
Ru3 Ru 0.51871 0.51591 0.20961 1.00000
Ru4 Ru 0.48407 0.03191 0.70958 1.00000
Ru5 Ru 0.96809 0.51593 0.20958 1.00000
Ru6 Ru 0.51887 0.96509 0.20967 1.00000
Ru7 Ru 0.33466 0.33144 0.86661 1.00000
Ru8 Ru 0.66856 0.66534 0.36661 1.00000
Ru9 Ru 0.85616 0.85251 0.56193 1.00000
Ru10 Ru 0.29255 0.85245 0.56190 1.00000
Ru11 Ru 0.14749 0.14384 0.06193 1.00000
Ru12 Ru 0.85578 0.28951 0.56199 1.00000
Ru13 Ru 0.71049 0.14422 0.06199 1.00000
Ru14 Ru 0.14755 0.70745 0.06190 1.00000
