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Sc5Hg4

Alexandria ALEX

Alex-ID: agm005502224 · Space group: I4/mmm (#139)

Basic Information

Formula
Sc5Hg4
Alex-ID
agm005502224
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
199.31
ų
Cell a
7.0360
Å
Cell b
7.0360
Å
Cell c
7.0360
Å
α angle
95.82
°
β angle
95.82
°
γ angle
142.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc5Hg4
Sc
5.00 · 55.6%
Hg
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1741
eV/atom
Formation energy
-0.2047
eV/atom
Corrected total energy
-34.9434
eV
Raw total energy
-34.9434
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3552
Total magnetisation
2.1916
μB

Additional Information

Prototype ID

A4B5_4_spg139

Decomposition

Sc2Hg ScHg

Computed at

2023-03-19 15:04:36.087209

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: agm005502224).

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 agm005502224
data_agm005502224
_cell_length_a     7.03600
_cell_length_b     7.03600
_cell_length_c     7.03600
_cell_angle_alpha  95.81729
_cell_angle_beta   95.81729
_cell_angle_gamma  142.87181
_cell_volume       199.30615
_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
  Sc2 Sc 0.66955 0.66955 0.33910 1.00000
  Sc3 Sc 0.33045 0.33045 0.66090 1.00000
  Sc4 Sc 0.66955 0.33045 0.00000 1.00000
  Sc5 Sc 0.33045 0.66955 0.00000 1.00000
  Hg1 Hg 0.00000 0.67724 0.67724 1.00000
  Hg2 Hg 0.00000 0.32276 0.32276 1.00000
  Hg3 Hg 0.67724 0.00000 0.67724 1.00000
  Hg4 Hg 0.32276 0.00000 0.32276 1.00000
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