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Sm3ErHg4

Alexandria ALEX

Alex-ID: agm063523920 · Space group: I4/mmm (#139)

Basic Information

Formula
Sm3ErHg4
Alex-ID
agm063523920
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
214.49
ų
Cell a
8.4435
Å
Cell b
8.4435
Å
Cell c
8.4435
Å
α angle
143.22
°
β angle
143.22
°
γ angle
53.00
°

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
0.0040
eV/atom
Formation energy
-0.4399
eV/atom
Corrected total energy
-23.6964
eV
Raw total energy
-23.6964
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
10.1426
Total magnetisation
1.1464
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

SmErHg2 SmHg

Computed at

2024-11-13 17:10:10.031386

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: agm063523920).

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 agm063523920
data_agm063523920
_cell_length_a     8.44350
_cell_length_b     8.44350
_cell_length_c     8.44350
_cell_angle_alpha  143.21861
_cell_angle_beta   143.21861
_cell_angle_gamma  52.99737
_cell_volume       214.49048
_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 0.50000 0.50000 0.00000 1.00000
  Sm2 Sm 0.24703 0.24703 0.00000 1.00000
  Sm3 Sm 0.75297 0.75297 0.00000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.87886 0.37886 0.50000 1.00000
  Hg2 Hg 0.12114 0.62114 0.50000 1.00000
  Hg3 Hg 0.62114 0.12114 0.50000 1.00000
  Hg4 Hg 0.37886 0.87886 0.50000 1.00000
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