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Sm6HgIr2

Alexandria ALEX

Alex-ID: agm005806512 · Space group: Immm (#71)

Basic Information

Formula
Sm6HgIr2
Alex-ID
agm005806512
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
497.50
ų
Cell a
8.6633
Å
Cell b
8.6633
Å
Cell c
8.6633
Å
α angle
104.58
°
β angle
110.56
°
γ angle
113.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6HgIr2
Sm
12.00 · 66.7%
Hg
2.00 · 11.1%
Ir
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0414
eV/atom
Formation energy
-0.5049
eV/atom
Corrected total energy
-101.9362
eV
Raw total energy
-101.9362
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
16.9122
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_798_spg71

Decomposition

Sm7Ir3 Sm5HgIr2 Sm4HgIr

Computed at

2023-07-09 14:25:29.765294

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: agm005806512).

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 agm005806512
data_agm005806512
_cell_length_a     8.66333
_cell_length_b     8.66333
_cell_length_c     8.66333
_cell_angle_alpha  104.58343
_cell_angle_beta   110.56221
_cell_angle_gamma  113.38991
_cell_volume       497.49865
_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 0.53534 0.71515 0.82020 1.00000
  Sm2 Sm 0.46466 0.28485 0.17980 1.00000
  Sm3 Sm 0.10505 0.28485 0.82020 1.00000
  Sm4 Sm 0.89495 0.71515 0.17980 1.00000
  Sm5 Sm 0.79880 0.76299 0.56179 1.00000
  Sm6 Sm 0.20120 0.23701 0.43821 1.00000
  Sm7 Sm 0.20120 0.76299 0.96419 1.00000
  Sm8 Sm 0.79880 0.23701 0.03581 1.00000
  Sm9 Sm 0.69127 0.36097 0.66970 1.00000
  Sm10 Sm 0.30873 0.63903 0.33030 1.00000
  Sm11 Sm 0.30873 0.97843 0.66970 1.00000
  Sm12 Sm 0.69127 0.02157 0.33030 1.00000
  Hg1 Hg 0.00000 0.50000 0.50000 1.00000
  Hg2 Hg 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.50000 0.37079 0.87079 1.00000
  Ir2 Ir 0.50000 0.62921 0.12921 1.00000
  Ir3 Ir 0.66480 1.00000 0.66480 1.00000
  Ir4 Ir 0.33520 0.00000 0.33520 1.00000
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