Navigation

HEAS Data Platform · Materials Science Database

Sm4CdHg8

Alexandria ALEX

Alex-ID: agm097614905 · Space group: Amm2 (#38)

Basic Information

Formula
Sm4CdHg8
Alex-ID
agm097614905
Elements
3
Sites
13
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
342.45
ų
Cell a
4.7977
Å
Cell b
8.9085
Å
Cell c
8.9071
Å
α angle
115.90
°
β angle
89.99
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4CdHg8
Sm
4.00 · 30.8%
Cd
1.00 · 7.7%
Hg
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0788
eV/atom
Formation energy
-0.3083
eV/atom
Corrected total energy
-26.7125
eV
Raw total energy
-26.7125
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0090
eV
DOS at Fermi level
8.6510
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1733_spg38

Decomposition

SmHg2 SmCdHg2

Computed at

2025-06-12 13:02:37

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: agm097614905).

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 agm097614905
data_agm097614905
_cell_length_a     4.79768
_cell_length_b     8.90847
_cell_length_c     8.90715
_cell_angle_alpha  115.90114
_cell_angle_beta   89.98574
_cell_angle_gamma  90.01496
_cell_volume       342.45052
_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 0.15384 0.06648 0.93363 1.00000
  Sm2 Sm 0.65352 0.03072 0.52184 1.00000
  Sm3 Sm 0.65352 0.47836 0.97005 1.00000
  Sm4 Sm 0.15424 0.53348 0.46535 1.00000
  Cd1 Cd 0.65417 0.90067 0.09926 1.00000
  Hg1 Hg 0.15355 0.13800 0.33008 1.00000
  Hg2 Hg 0.15366 0.27344 0.72680 1.00000
  Hg3 Hg 0.65447 0.65275 0.34807 1.00000
  Hg4 Hg 0.15353 0.66969 0.86105 1.00000
  Hg5 Hg 0.65355 0.26972 0.18574 1.00000
  Hg6 Hg 0.65401 0.40615 0.59463 1.00000
  Hg7 Hg 0.15440 0.76558 0.23305 1.00000
  Hg8 Hg 0.65354 0.81495 0.73044 1.00000
Get direct link