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Ho8Hg2Rh3

Alexandria ALEX

Alex-ID: agm005643935 · Space group: Cmmm (#65)

Basic Information

Formula
Ho8Hg2Rh3
Alex-ID
agm005643935
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
341.68
ų
Cell a
4.9130
Å
Cell b
9.8660
Å
Cell c
8.5959
Å
α angle
124.91
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho8Hg2Rh3
Ho
8.00 · 61.5%
Hg
2.00 · 15.4%
Rh
3.00 · 23.1%

Energy & Stability

Energy above hull
0.1434
eV/atom
Formation energy
-0.4896
eV/atom
Corrected total energy
-65.7693
eV
Raw total energy
-65.7693
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.6412
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_146_spg65

Decomposition

Ho5HgRh2 HoHg

Computed at

2023-06-16 06:45:58.604157

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: agm005643935).

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 agm005643935
data_agm005643935
_cell_length_a     4.91305
_cell_length_b     9.86599
_cell_length_c     8.59593
_cell_angle_alpha  124.91097
_cell_angle_beta   90.00061
_cell_angle_gamma  89.99998
_cell_volume       341.68110
_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 1.00000 0.61623 0.23186 1.00000
  Ho2 Ho 0.00000 0.38377 0.76814 1.00000
  Ho3 Ho 1.00000 0.11745 0.23417 1.00000
  Ho4 Ho 0.00000 0.88255 0.76583 1.00000
  Ho5 Ho 0.50000 0.63631 0.76769 1.00000
  Ho6 Ho 0.50000 0.13004 0.76639 1.00000
  Ho7 Ho 0.50000 0.86996 0.23361 1.00000
  Ho8 Ho 0.50000 0.36369 0.23231 1.00000
  Hg1 Hg 0.50000 0.25550 0.51070 1.00000
  Hg2 Hg 0.50000 0.74450 0.48930 1.00000
  Rh1 Rh 0.50000 0.00000 0.00000 1.00000
  Rh2 Rh 0.00000 0.25009 0.99970 1.00000
  Rh3 Rh 1.00000 0.74991 0.00030 1.00000
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