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Ho3Sc2Hg

Alexandria ALEX

Alex-ID: agm032502331 · Space group: Cmmm (#65)

Basic Information

Formula
Ho3Sc2Hg
Alex-ID
agm032502331
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
161.91
ų
Cell a
5.2766
Å
Cell b
3.5889
Å
Cell c
8.9422
Å
α angle
90.00
°
β angle
107.04
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3Sc2Hg
Ho
3.00 · 50.0%
Sc
2.00 · 33.3%
Hg
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0361
eV/atom
Formation energy
-0.1356
eV/atom
Corrected total energy
-27.5731
eV
Raw total energy
-27.5731
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1682
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

AB2C3_57_spg65

Decomposition

HoScHg Ho Sc

Computed at

2025-04-13 17:24:51

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: agm032502331).

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 agm032502331
data_agm032502331
_cell_length_a     5.27659
_cell_length_b     3.58888
_cell_length_c     8.94218
_cell_angle_alpha  90.00000
_cell_angle_beta   107.03890
_cell_angle_gamma  90.00000
_cell_volume       161.90539
_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
  Ho1 Ho 0.31102 0.00000 0.62432 1.00000
  Ho2 Ho 0.68898 0.00000 0.37568 1.00000
  Ho3 Ho 0.50000 0.50000 0.00000 1.00000
  Sc1 Sc 0.14331 0.50000 0.28338 1.00000
  Sc2 Sc 0.85669 0.50000 0.71662 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
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