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Sm3InHg4

Alexandria ALEX

Alex-ID: agm047406548 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Sm3InHg4
Alex-ID
agm047406548
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
208.21
ų
Cell a
5.2367
Å
Cell b
5.2367
Å
Cell c
8.4490
Å
α angle
71.89
°
β angle
108.11
°
γ angle
90.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3InHg4
Sm
3.00 · 37.5%
In
1.00 · 12.5%
Hg
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0062
eV/atom
Formation energy
-0.4355
eV/atom
Corrected total energy
-21.8677
eV
Raw total energy
-21.8677
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
3.7811
Total magnetisation
0.2427
μB

Additional Information

Prototype ID

AB3C4_206_spg44

Decomposition

Sm3Hg4 Sm3Hg5 SmInHg

Computed at

2025-07-01 02:11:11

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: agm047406548).

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 agm047406548
data_agm047406548
_cell_length_a     5.23669
_cell_length_b     5.23669
_cell_length_c     8.44898
_cell_angle_alpha  71.88515
_cell_angle_beta   108.11485
_cell_angle_gamma  90.26426
_cell_volume       208.20725
_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 0.00000 0.00000 0.50000 1.00000
  Sm2 Sm 0.73518 0.26482 0.96932 1.00000
  Sm3 Sm 0.26482 0.73518 0.03068 1.00000
  In1 In 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.37759 0.12309 0.25533 1.00000
  Hg2 Hg 0.62241 0.87691 0.74467 1.00000
  Hg3 Hg 0.12309 0.37759 0.74467 1.00000
  Hg4 Hg 0.87691 0.62241 0.25533 1.00000
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