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Sm6In3Hg

Alexandria ALEX

Alex-ID: agm006089282 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Sm6In3Hg
Alex-ID
agm006089282
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
578.87
ų
Cell a
5.3973
Å
Cell b
9.5003
Å
Cell c
11.8542
Å
α angle
107.76
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6In3Hg
Sm
12.00 · 60.0%
In
6.00 · 30.0%
Hg
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0319
eV/atom
Formation energy
-0.3548
eV/atom
Corrected total energy
-81.1172
eV
Raw total energy
-81.1172
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.8532
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB3C6_322_spg11

Decomposition

Sm3In2Hg Sm2In SmHg

Computed at

2023-09-15 11:24:43

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: agm006089282).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm006089282
data_agm006089282
_cell_length_a     5.39729
_cell_length_b     9.50035
_cell_length_c     11.85417
_cell_angle_alpha  107.75952
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       578.86930
_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 0.25000 0.46059 0.08686 1.00000
  Sm2 Sm 0.75000 0.53941 0.91314 1.00000
  Sm3 Sm 0.25000 0.13101 0.15593 1.00000
  Sm4 Sm 0.75000 0.86899 0.84407 1.00000
  Sm5 Sm 0.25000 0.66324 0.67619 1.00000
  Sm6 Sm 0.75000 0.33676 0.32381 1.00000
  Sm7 Sm 0.25000 0.24817 0.50047 1.00000
  Sm8 Sm 0.75000 0.75183 0.49953 1.00000
  Sm9 Sm 0.25000 0.84409 0.30499 1.00000
  Sm10 Sm 0.75000 0.15591 0.69501 1.00000
  Sm11 Sm 0.25000 0.09172 0.87843 1.00000
  Sm12 Sm 0.75000 0.90828 0.12157 1.00000
  In1 In 0.25000 0.53194 0.37978 1.00000
  In2 In 0.75000 0.46806 0.62022 1.00000
  In3 In 0.25000 0.37760 0.78519 1.00000
  In4 In 0.75000 0.62240 0.21481 1.00000
  In5 In 0.25000 0.77197 0.97335 1.00000
  In6 In 0.75000 0.22803 0.02665 1.00000
  Hg1 Hg 0.25000 0.95763 0.59980 1.00000
  Hg2 Hg 0.75000 0.04237 0.40020 1.00000
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