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HEAS Data Platform · Materials Science Database

ScNiHg4

Alexandria ALEX

Alex-ID: agm005457076 · Space group: F-43m (#216)

Alexandria Database API

Basic Information

Formula
ScNiHg4
Alex-ID
agm005457076
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
131.56
ų
Cell a
5.7088
Å
Cell b
5.7088
Å
Cell c
5.7088
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScNiHg4
Sc
1.00 · 16.7%
Ni
1.00 · 16.7%
Hg
4.00 · 66.7%

Energy & Stability

Energy above hull
0.5606
eV/atom
Formation energy
0.3575
eV/atom
Corrected total energy
-11.4143
eV
Raw total energy
-11.4143
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7592
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

Sc4Ni2Hg5 ScNi2 Hg

Computed at

2023-03-21 20:40:43.727406

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: agm005457076).

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 agm005457076
data_agm005457076
_cell_length_a     5.70877
_cell_length_b     5.70877
_cell_length_c     5.70877
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       131.55635
_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
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.75000 0.75000 0.75000 1.00000
  Hg1 Hg 0.87451 0.37516 0.37516 1.00000
  Hg2 Hg 0.37516 0.37516 0.87451 1.00000
  Hg3 Hg 0.37516 0.87451 0.37516 1.00000
  Hg4 Hg 0.37516 0.37516 0.37516 1.00000
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