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Sm4NiHg

Alexandria ALEX

Alex-ID: agm005807197 · Space group: F-43m (#216)

Alexandria Database API

Basic Information

Formula
Sm4NiHg
Alex-ID
agm005807197
Elements
3
Sites
24
Space group
F-43m (#216)
Crystal system
cubic
Volume
648.96
ų
Cell a
9.7180
Å
Cell b
9.7180
Å
Cell c
9.7180
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4NiHg
Sm
16.00 · 66.7%
Ni
4.00 · 16.7%
Hg
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2958
eV/atom
Corrected total energy
-107.2557
eV
Raw total energy
-107.2557
eV

Electronic Structure

Indirect band gap
0.1627
eV
Direct band gap
0.1666
eV
DOS at Fermi level
17.7227
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_183_spg216

Decomposition

Sm4NiHg

Computed at

2023-07-30 20:01:59.202502

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: agm005807197).

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 agm005807197
data_agm005807197
_cell_length_a     9.71803
_cell_length_b     9.71803
_cell_length_c     9.71803
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       648.96302
_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 0.40038 0.40038 0.40038 1.00000
  Sm2 Sm 0.79887 0.40038 0.40038 1.00000
  Sm3 Sm 0.40038 0.79887 0.40038 1.00000
  Sm4 Sm 0.40038 0.40038 0.79887 1.00000
  Sm5 Sm 0.55940 0.55940 0.94060 1.00000
  Sm6 Sm 0.94060 0.94060 0.55940 1.00000
  Sm7 Sm 0.55940 0.94060 0.55940 1.00000
  Sm8 Sm 0.94060 0.55940 0.94060 1.00000
  Sm9 Sm 0.94060 0.55940 0.55940 1.00000
  Sm10 Sm 0.55940 0.94060 0.94060 1.00000
  Sm11 Sm 0.18715 0.18715 0.81285 1.00000
  Sm12 Sm 0.81285 0.81285 0.18715 1.00000
  Sm13 Sm 0.18715 0.81285 0.18715 1.00000
  Sm14 Sm 0.81285 0.18715 0.81285 1.00000
  Sm15 Sm 0.81285 0.18715 0.18715 1.00000
  Sm16 Sm 0.18715 0.81285 0.81285 1.00000
  Ni1 Ni 0.60726 0.60726 0.60726 1.00000
  Ni2 Ni 0.17822 0.60726 0.60726 1.00000
  Ni3 Ni 0.60726 0.17822 0.60726 1.00000
  Ni4 Ni 0.60726 0.60726 0.17822 1.00000
  Hg1 Hg 0.16578 0.16578 0.16578 1.00000
  Hg2 Hg 0.50265 0.16578 0.16578 1.00000
  Hg3 Hg 0.16578 0.50265 0.16578 1.00000
  Hg4 Hg 0.16578 0.16578 0.50265 1.00000
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