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SrMg2ScHg5

Alexandria ALEX

Alex-ID: agm005178609 · Space group: Immm (#71)

Basic Information

Formula
SrMg2ScHg5
Alex-ID
agm005178609
Elements
4
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
260.65
ų
Cell a
5.3414
Å
Cell b
6.4948
Å
Cell c
8.6098
Å
α angle
112.16
°
β angle
108.07
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrMg2ScHg5
Sr
1.00 · 11.1%
Mg
2.00 · 22.2%
Sc
1.00 · 11.1%
Hg
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2422
eV/atom
Formation energy
-0.1111
eV/atom
Corrected total energy
-14.0149
eV
Raw total energy
-14.0149
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
7.3723
Total magnetisation
0.0018
μB

Additional Information

Prototype ID

ABC2D5_208_spg71

Decomposition

MgScHg2 SrHg2 MgHg

Computed at

2023-01-16 04:24:02.250887

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: agm005178609).

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 agm005178609
data_agm005178609
_cell_length_a     5.34143
_cell_length_b     6.49484
_cell_length_c     8.60975
_cell_angle_alpha  112.15909
_cell_angle_beta   108.07107
_cell_angle_gamma  90.00000
_cell_volume       260.64874
_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
  Sr1 Sr 0.00000 0.50000 0.00000 1.00000
  Mg1 Mg 0.18051 0.18051 0.36102 1.00000
  Mg2 Mg 0.81949 0.81949 0.63898 1.00000
  Sc1 Sc 0.50000 0.00000 0.00000 1.00000
  Hg1 Hg 0.65728 0.89258 0.31455 1.00000
  Hg2 Hg 0.34272 0.10742 0.68545 1.00000
  Hg3 Hg 0.34272 0.57803 0.68545 1.00000
  Hg4 Hg 0.65728 0.42197 0.31455 1.00000
  Hg5 Hg 0.00000 0.00000 0.00000 1.00000
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