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Y5ScHg4

Alexandria ALEX

Alex-ID: agm006113779 · Space group: P4/mmm (#123)

Basic Information

Formula
Y5ScHg4
Alex-ID
agm006113779
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
265.14
ų
Cell a
3.6749
Å
Cell b
3.6749
Å
Cell c
19.6323
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y5ScHg4
Y
5.00 · 50.0%
Sc
1.00 · 10.0%
Hg
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0475
eV/atom
Formation energy
-0.3642
eV/atom
Corrected total energy
-43.7326
eV
Raw total energy
-43.7326
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
10.9965
Total magnetisation
0.0014
μB

Additional Information

Prototype ID

AB4C5_22_spg123

Decomposition

Sc2Hg Y2Hg YHg

Computed at

2023-10-18 02:20:06

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: agm006113779).

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 agm006113779
data_agm006113779
_cell_length_a     3.67493
_cell_length_b     3.67493
_cell_length_c     19.63227
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       265.13666
_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
  Y1 Y 0.50000 0.50000 0.11037 1.00000
  Y2 Y 0.50000 0.50000 0.30666 1.00000
  Y3 Y 0.50000 0.50000 0.50000 1.00000
  Y4 Y 0.50000 0.50000 0.69334 1.00000
  Y5 Y 0.50000 0.50000 0.88963 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.00000 0.00000 0.20718 1.00000
  Hg2 Hg 0.00000 0.00000 0.40316 1.00000
  Hg3 Hg 0.00000 0.00000 0.59684 1.00000
  Hg4 Hg 0.00000 0.00000 0.79282 1.00000
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