Navigation

HEAS Data Platform · Materials Science Database

Mg2ScHg3

Alexandria ALEX

Alex-ID: agm005723037 · Space group: Cmmm (#65)

Basic Information

Formula
Mg2ScHg3
Alex-ID
agm005723037
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
254.62
ų
Cell a
4.8165
Å
Cell b
7.6380
Å
Cell c
7.2931
Å
α angle
90.00
°
β angle
90.00
°
γ angle
71.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2ScHg3
Mg
4.00 · 33.3%
Sc
2.00 · 16.7%
Hg
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0201
eV/atom
Formation energy
-0.2841
eV/atom
Corrected total energy
-24.6165
eV
Raw total energy
-24.6165
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0220
eV
DOS at Fermi level
5.3265
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3_2157_spg65

Decomposition

MgScHg2 MgHg

Computed at

2023-08-29 16:59:49.923352

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: agm005723037).

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 agm005723037
data_agm005723037
_cell_length_a     4.81647
_cell_length_b     7.63802
_cell_length_c     7.29310
_cell_angle_alpha  89.99982
_cell_angle_beta   89.99944
_cell_angle_gamma  71.62133
_cell_volume       254.61545
_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 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.00000 0.00000 0.50000 1.00000
  Mg3 Mg 0.33709 0.32582 0.50000 1.00000
  Mg4 Mg 0.66291 0.67418 0.50000 1.00000
  Sc1 Sc 0.33413 0.33174 0.00000 1.00000
  Sc2 Sc 0.66587 0.66826 1.00000 1.00000
  Hg1 Hg 0.83270 0.33457 0.74634 1.00000
  Hg2 Hg 0.50002 1.00000 0.24565 1.00000
  Hg3 Hg 0.16730 0.66543 0.25366 1.00000
  Hg4 Hg 0.83273 0.33457 0.25366 1.00000
  Hg5 Hg 0.16727 0.66543 0.74634 1.00000
  Hg6 Hg 0.49998 0.00000 0.75435 1.00000
Get direct link