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Sm3ErHg4

Alexandria ALEX

Alex-ID: agm021103231 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Sm3ErHg4
Alex-ID
agm021103231
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
214.30
ų
Cell a
9.2367
Å
Cell b
9.2367
Å
Cell c
9.2367
Å
α angle
33.54
°
β angle
33.54
°
γ angle
33.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3ErHg4
Sm
3.00 · 37.5%
Er
1.00 · 12.5%
Hg
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0113
eV/atom
Formation energy
-0.4326
eV/atom
Corrected total energy
-23.6379
eV
Raw total energy
-23.6379
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
10.7756
Total magnetisation
1.4871
μB

Additional Information

Prototype ID

AB3C4_410_spg12

Decomposition

SmErHg2 SmHg

Computed at

2024-11-27 18:07:52.084823

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: agm021103231).

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 agm021103231
data_agm021103231
_cell_length_a     9.23673
_cell_length_b     9.23673
_cell_length_c     9.23673
_cell_angle_alpha  33.54196
_cell_angle_beta   33.54196
_cell_angle_gamma  33.54196
_cell_volume       214.30185
_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 0.00000 1.00000
  Sm2 Sm 0.24960 0.24960 0.24960 1.00000
  Sm3 Sm 0.75040 0.75040 0.75040 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.87359 0.87359 0.87359 1.00000
  Hg2 Hg 0.62332 0.62332 0.62332 1.00000
  Hg3 Hg 0.12641 0.12641 0.12641 1.00000
  Hg4 Hg 0.37668 0.37668 0.37668 1.00000
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