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Sm3CdHg2

Alexandria ALEX

Alex-ID: agm034000937 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
Sm3CdHg2
Alex-ID
agm034000937
Elements
3
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
164.44
ų
Cell a
5.3714
Å
Cell b
5.3714
Å
Cell c
6.5811
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3CdHg2
Sm
3.00 · 50.0%
Cd
1.00 · 16.7%
Hg
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0021
eV/atom
Formation energy
-0.3961
eV/atom
Corrected total energy
-18.1929
eV
Raw total energy
-18.1929
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1033
Total magnetisation
1.3319
μB

Additional Information

Prototype ID

AB2C3_76_spg164

Decomposition

Sm3CdHg2

Computed at

2024-11-07 02:38:01.475440

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: agm034000937).

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 agm034000937
data_agm034000937
_cell_length_a     5.37140
_cell_length_b     5.37140
_cell_length_c     6.58106
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       164.43786
_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 0.66667 0.33333 0.32438 1.00000
  Sm3 Sm 0.33333 0.66667 0.67562 1.00000
  Cd1 Cd 0.00000 0.00000 0.50000 1.00000
  Hg1 Hg 0.66667 0.33333 0.81859 1.00000
  Hg2 Hg 0.33333 0.66667 0.18141 1.00000
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