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Ho3HgRh

Alexandria ALEX

Alex-ID: agm005802908 · Space group: Fmmm (#69)

Basic Information

Formula
Ho3HgRh
Alex-ID
agm005802908
Elements
3
Sites
10
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
250.73
ų
Cell a
5.7865
Å
Cell b
5.7865
Å
Cell c
8.7456
Å
α angle
101.58
°
β angle
101.58
°
γ angle
113.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3HgRh
Ho
6.00 · 60.0%
Hg
2.00 · 20.0%
Rh
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0568
eV/atom
Formation energy
-0.5518
eV/atom
Corrected total energy
-48.4138
eV
Raw total energy
-48.4138
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0083
eV
DOS at Fermi level
6.1317
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_6933_spg2

Decomposition

Ho5HgRh2 HoHg

Computed at

2023-07-05 13:51:49.995125

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: agm005802908).

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 agm005802908
data_agm005802908
_cell_length_a     5.78649
_cell_length_b     5.78648
_cell_length_c     8.74563
_cell_angle_alpha  101.58329
_cell_angle_beta   101.57949
_cell_angle_gamma  113.15055
_cell_volume       250.73346
_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 0.30329 0.80330 0.10659 1.00000
  Ho2 Ho 0.69671 0.19670 0.89341 1.00000
  Ho3 Ho 0.07206 0.20634 0.27840 1.00000
  Ho4 Ho 0.92794 0.79366 0.72160 1.00000
  Ho5 Ho 0.70632 0.57211 0.27843 1.00000
  Ho6 Ho 0.29368 0.42789 0.72157 1.00000
  Hg1 Hg 0.71698 0.21698 0.50000 1.00000
  Hg2 Hg 0.28302 0.78302 0.50000 1.00000
  Rh1 Rh 0.25001 0.25001 0.00000 1.00000
  Rh2 Rh 0.74999 0.74999 0.00000 1.00000
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