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Sm3(ErHg2)2

Alexandria ALEX

Alex-ID: agm003336614 · Space group: Cmce (#64)

Basic Information

Formula
Sm3(ErHg2)2
Alex-ID
agm003336614
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
517.66
ų
Cell a
6.8795
Å
Cell b
7.9573
Å
Cell c
10.0625
Å
α angle
90.00
°
β angle
109.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3(ErHg2)2
Sm
6.00 · 33.3%
Er
4.00 · 22.2%
Hg
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1583
eV/atom
Formation energy
-0.2506
eV/atom
Corrected total energy
-53.9917
eV
Raw total energy
-53.9917
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
16.5833
Total magnetisation
0.0075
μB

Additional Information

Prototype ID

A2B3C4_75_spg64

Decomposition

Er2Hg SmHg

Computed at

2022-01-30 04:57:45.793898

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: agm003336614).

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 agm003336614
data_agm003336614
_cell_length_a     6.87949
_cell_length_b     7.95729
_cell_length_c     10.06246
_cell_angle_alpha  90.00000
_cell_angle_beta   109.98898
_cell_angle_gamma  90.00000
_cell_volume       517.65655
_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 0.50000 0.50000 0.00000 1.00000
  Sm3 Sm 0.51037 0.75000 0.52075 1.00000
  Sm4 Sm 0.98963 0.25000 0.47925 1.00000
  Sm5 Sm 0.48963 0.25000 0.47925 1.00000
  Sm6 Sm 0.01037 0.75000 0.52075 1.00000
  Er1 Er 0.09319 0.58596 0.18637 1.00000
  Er2 Er 0.90681 0.41404 0.81363 1.00000
  Er3 Er 0.40681 0.08596 0.81363 1.00000
  Er4 Er 0.59319 0.91404 0.18637 1.00000
  Hg1 Hg 0.67718 0.75000 0.85437 1.00000
  Hg2 Hg 0.82282 0.25000 0.14563 1.00000
  Hg3 Hg 0.32282 0.25000 0.14563 1.00000
  Hg4 Hg 0.17718 0.75000 0.85437 1.00000
  Hg5 Hg 0.15977 0.96083 0.31954 1.00000
  Hg6 Hg 0.84023 0.03917 0.68046 1.00000
  Hg7 Hg 0.34023 0.46083 0.68046 1.00000
  Hg8 Hg 0.65977 0.53917 0.31954 1.00000
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