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Mg5Sc6Hg

Alexandria ALEX

Alex-ID: agm006110170 · Space group: Cmmm (#65)

Basic Information

Formula
Mg5Sc6Hg
Alex-ID
agm006110170
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
273.37
ų
Cell a
5.0646
Å
Cell b
7.0778
Å
Cell c
8.0357
Å
α angle
90.00
°
β angle
71.63
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg5Sc6Hg
Sc
6.00 · 50.0%
Mg
5.00 · 41.7%
Hg
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0107
eV/atom
Formation energy
-0.1083
eV/atom
Corrected total energy
-47.6225
eV
Raw total energy
-47.6225
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0099
eV
DOS at Fermi level
13.9790
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB5C6_95_spg12

Decomposition

Mg3Sc MgSc Sc2Hg

Computed at

2023-08-31 15:19:39.611233

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: agm006110170).

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 agm006110170
data_agm006110170
_cell_length_a     5.06464
_cell_length_b     7.07782
_cell_length_c     8.03566
_cell_angle_alpha  90.00000
_cell_angle_beta   71.63114
_cell_angle_gamma  89.99997
_cell_volume       273.37421
_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 0.83495 0.75027 0.33009 1.00000
  Sc2 Sc 0.83495 0.24973 0.33009 1.00000
  Sc3 Sc 0.50000 0.24743 1.00000 1.00000
  Sc4 Sc 0.50000 0.75257 0.00000 1.00000
  Sc5 Sc 0.16505 0.75027 0.66991 1.00000
  Sc6 Sc 0.16505 0.24973 0.66991 1.00000
  Mg1 Mg 0.66697 0.50000 0.66606 1.00000
  Mg2 Mg 0.32840 1.00000 0.34320 1.00000
  Mg3 Mg 0.00000 0.50000 0.00000 1.00000
  Mg4 Mg 0.67160 0.00000 0.65680 1.00000
  Mg5 Mg 0.33303 0.50000 0.33394 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
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