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MgSc3Hg4

Alexandria ALEX

Alex-ID: agm013940355 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
MgSc3Hg4
Alex-ID
agm013940355
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
171.36
ų
Cell a
7.8815
Å
Cell b
7.8815
Å
Cell c
7.8815
Å
α angle
143.60
°
β angle
143.60
°
γ angle
52.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgSc3Hg4
Mg
1.00 · 12.5%
Sc
3.00 · 37.5%
Hg
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3830
eV/atom
Corrected total energy
-25.0971
eV
Raw total energy
-25.0971
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6756
Total magnetisation
-0.0014
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

MgSc3Hg4

Computed at

2024-10-27 03:44:35.108932

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: agm013940355).

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 agm013940355
data_agm013940355
_cell_length_a     7.88149
_cell_length_b     7.88149
_cell_length_c     7.88149
_cell_angle_alpha  143.60469
_cell_angle_beta   143.60469
_cell_angle_gamma  52.41883
_cell_volume       171.35643
_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
  Mg1 Mg 0.50000 0.50000 0.00000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Sc2 Sc 0.74410 0.74410 0.00000 1.00000
  Sc3 Sc 0.25590 0.25590 0.00000 1.00000
  Hg1 Hg 0.37676 0.87676 0.50000 1.00000
  Hg2 Hg 0.62324 0.12324 0.50000 1.00000
  Hg3 Hg 0.12324 0.62324 0.50000 1.00000
  Hg4 Hg 0.87676 0.37676 0.50000 1.00000
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