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Sm3HgIr

Alexandria ALEX

Alex-ID: agm005802089 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Sm3HgIr
Alex-ID
agm005802089
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
552.44
ų
Cell a
4.8724
Å
Cell b
7.4050
Å
Cell c
15.3113
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3HgIr
Sm
12.00 · 60.0%
Hg
4.00 · 20.0%
Ir
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0221
eV/atom
Formation energy
-0.5403
eV/atom
Corrected total energy
-104.3761
eV
Raw total energy
-104.3761
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0143
eV
DOS at Fermi level
17.4777
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_590_spg62

Decomposition

Sm5HgIr2 SmHg

Computed at

2023-07-05 20:50:46.333580

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: agm005802089).

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 agm005802089
data_agm005802089
_cell_length_a     4.87241
_cell_length_b     7.40504
_cell_length_c     15.31131
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       552.43870
_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 0.36816 0.54609 1.00000
  Sm2 Sm 0.75000 0.81389 0.22142 1.00000
  Sm3 Sm 0.75000 0.48725 0.90034 1.00000
  Sm4 Sm 0.75000 0.98725 0.59966 1.00000
  Sm5 Sm 0.75000 0.63184 0.45391 1.00000
  Sm6 Sm 0.25000 0.01275 0.40034 1.00000
  Sm7 Sm 0.25000 0.86816 0.95391 1.00000
  Sm8 Sm 0.75000 0.31389 0.27858 1.00000
  Sm9 Sm 0.25000 0.68611 0.72142 1.00000
  Sm10 Sm 0.25000 0.18611 0.77858 1.00000
  Sm11 Sm 0.75000 0.13184 0.04609 1.00000
  Sm12 Sm 0.25000 0.51275 0.09966 1.00000
  Hg1 Hg 0.75000 0.90252 0.81437 1.00000
  Hg2 Hg 0.25000 0.09748 0.18563 1.00000
  Hg3 Hg 0.75000 0.40252 0.68563 1.00000
  Hg4 Hg 0.25000 0.59748 0.31437 1.00000
  Ir1 Ir 0.25000 0.27035 0.95580 1.00000
  Ir2 Ir 0.25000 0.77035 0.54420 1.00000
  Ir3 Ir 0.75000 0.22965 0.45580 1.00000
  Ir4 Ir 0.75000 0.72965 0.04420 1.00000
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