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CeSm3Hg4

Alexandria ALEX

Alex-ID: agm005977072 · Space group: R-3m (#166)

Basic Information

Formula
CeSm3Hg4
Alex-ID
agm005977072
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
220.59
ų
Cell a
5.3823
Å
Cell b
5.3823
Å
Cell c
9.3258
Å
α angle
73.23
°
β angle
73.23
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeSm3Hg4
Sm
3.00 · 37.5%
Ce
1.00 · 12.5%
Hg
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0071
eV/atom
Formation energy
-0.3917
eV/atom
Corrected total energy
-24.6815
eV
Raw total energy
-24.6815
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
16.1275
Total magnetisation
2.5929
μB

Additional Information

Prototype ID

AB3C4_88_spg166

Decomposition

SmHg CeHg

Computed at

2023-09-21 06:21:21.575527

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: agm005977072).

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 agm005977072
data_agm005977072
_cell_length_a     5.38226
_cell_length_b     5.38226
_cell_length_c     9.32579
_cell_angle_alpha  73.22773
_cell_angle_beta   73.22773
_cell_angle_gamma  60.00000
_cell_volume       220.59172
_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 0.25064 0.25064 0.24808 1.00000
  Sm2 Sm 0.74936 0.74936 0.75192 1.00000
  Sm3 Sm 0.50000 0.50000 0.50000 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.87408 0.87408 0.37776 1.00000
  Hg2 Hg 0.37617 0.37617 0.87148 1.00000
  Hg3 Hg 0.12592 0.12592 0.62224 1.00000
  Hg4 Hg 0.62383 0.62383 0.12852 1.00000
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