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YHo(ScHg2)2

Alexandria ALEX

Alex-ID: agm037214862 · Space group: P4/mmm (#123)

Basic Information

Formula
YHo(ScHg2)2
Alex-ID
agm037214862
Elements
4
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
379.24
ų
Cell a
7.2359
Å
Cell b
7.2359
Å
Cell c
7.2431
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YHo(ScHg2)2
Y
2.00 · 12.5%
Ho
2.00 · 12.5%
Sc
4.00 · 25.0%
Hg
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0056
eV/atom
Formation energy
-0.4271
eV/atom
Corrected total energy
-57.1301
eV
Raw total energy
-57.1301
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
14.9762
Total magnetisation
0.0141
μB

Additional Information

Prototype ID

ABC2D4_471_spg47

Decomposition

Y2HoHg3 YHo4Hg5 ScHg

Computed at

2024-12-06 04:32:33

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: agm037214862).

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 agm037214862
data_agm037214862
_cell_length_a     7.23590
_cell_length_b     7.23590
_cell_length_c     7.24309
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       379.23575
_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 0.00000 0.50000 1.00000
  Y2 Y 0.00000 0.50000 0.50000 1.00000
  Ho1 Ho 0.00000 0.00000 0.50000 1.00000
  Ho2 Ho 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.00000 0.50000 0.00000 1.00000
  Sc2 Sc 0.50000 0.00000 0.00000 1.00000
  Sc3 Sc 0.50000 0.50000 0.00000 1.00000
  Sc4 Sc 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.74004 0.74004 0.76186 1.00000
  Hg2 Hg 0.74004 0.74004 0.23814 1.00000
  Hg3 Hg 0.25996 0.25996 0.76186 1.00000
  Hg4 Hg 0.25996 0.25996 0.23814 1.00000
  Hg5 Hg 0.74004 0.25996 0.76186 1.00000
  Hg6 Hg 0.25996 0.74004 0.76186 1.00000
  Hg7 Hg 0.74004 0.25996 0.23814 1.00000
  Hg8 Hg 0.25996 0.74004 0.23814 1.00000
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