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Ho4Hg3Os

Alexandria ALEX

Alex-ID: agm017012901 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Ho4Hg3Os
Alex-ID
agm017012901
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
191.79
ų
Cell a
7.4040
Å
Cell b
7.4040
Å
Cell c
3.4987
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho4Hg3Os
Ho
4.00 · 50.0%
Hg
3.00 · 37.5%
Os
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0015
eV/atom
Formation energy
-0.4297
eV/atom
Corrected total energy
-34.0646
eV
Raw total energy
-34.0646
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6723
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_29_spg38

Decomposition

Ho6Hg5Os Ho5HgOs2 HoOs2

Computed at

2024-10-26 23:35:00.482821

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: agm017012901).

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 agm017012901
data_agm017012901
_cell_length_a     7.40395
_cell_length_b     7.40395
_cell_length_c     3.49868
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       191.79230
_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 0.27020 0.72980 0.00000 1.00000
  Ho2 Ho 0.27020 0.27020 0.00000 1.00000
  Ho3 Ho 0.72980 0.72980 0.00000 1.00000
  Ho4 Ho 0.72980 0.27020 0.00000 1.00000
  Hg1 Hg 0.50000 0.00000 0.50000 1.00000
  Hg2 Hg 0.00000 0.00000 0.50000 1.00000
  Hg3 Hg 0.00000 0.50000 0.50000 1.00000
  Os1 Os 0.50000 0.50000 0.50000 1.00000
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