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Ho4Hg3Rh

Alexandria ALEX

Alex-ID: agm015437656 · Space group: P4/mmm (#123)

Basic Information

Formula
Ho4Hg3Rh
Alex-ID
agm015437656
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
192.21
ų
Cell a
7.3557
Å
Cell b
7.3557
Å
Cell c
3.5525
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho4Hg3Rh
Ho
4.00 · 50.0%
Hg
3.00 · 37.5%
Rh
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0064
eV/atom
Formation energy
-0.5671
eV/atom
Corrected total energy
-31.2852
eV
Raw total energy
-31.2852
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1872
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_63_spg6

Decomposition

Ho6Hg5Rh Ho2HgRh

Computed at

2024-12-06 03:51:57

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: agm015437656).

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 agm015437656
data_agm015437656
_cell_length_a     7.35566
_cell_length_b     7.35566
_cell_length_c     3.55250
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       192.21073
_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 0.73332 0.26668 0.00000 1.00000
  Ho2 Ho 0.73332 0.73332 0.00000 1.00000
  Ho3 Ho 0.26668 0.26668 0.00000 1.00000
  Ho4 Ho 0.26668 0.73332 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
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
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