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Ho5Tl2HgRh2

Alexandria ALEX

Alex-ID: agm005143497 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Ho5Tl2HgRh2
Alex-ID
agm005143497
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
506.71
ų
Cell a
3.6554
Å
Cell b
11.7738
Å
Cell c
11.7738
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho5Tl2HgRh2
Ho
10.00 · 50.0%
Tl
4.00 · 20.0%
Hg
2.00 · 10.0%
Rh
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0768
eV/atom
Formation energy
-0.5390
eV/atom
Corrected total energy
-96.1586
eV
Raw total energy
-96.1586
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.0937
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_49_spg127

Decomposition

Ho2TlRh HoHg

Computed at

2022-07-15 02:53:01.201418

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: agm005143497).

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 agm005143497
data_agm005143497
_cell_length_a     3.65537
_cell_length_b     11.77376
_cell_length_c     11.77376
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       506.71271
_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 0.50000 0.20262 0.07966 1.00000
  Ho2 Ho 0.50000 0.79738 0.92034 1.00000
  Ho3 Ho 0.50000 0.07966 0.79738 1.00000
  Ho4 Ho 0.50000 0.70262 0.42034 1.00000
  Ho5 Ho 0.50000 0.92034 0.20262 1.00000
  Ho6 Ho 0.50000 0.29738 0.57966 1.00000
  Ho7 Ho 0.50000 0.57966 0.70262 1.00000
  Ho8 Ho 0.50000 0.42034 0.29738 1.00000
  Ho9 Ho 0.50000 0.50000 0.00000 1.00000
  Ho10 Ho 0.50000 0.00000 0.50000 1.00000
  Tl1 Tl 0.00000 0.67194 0.17194 1.00000
  Tl2 Tl 0.00000 0.32806 0.82806 1.00000
  Tl3 Tl 0.00000 0.17194 0.32806 1.00000
  Tl4 Tl 0.00000 0.82806 0.67194 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.00000 0.50000 0.50000 1.00000
  Rh1 Rh 0.00000 0.13199 0.63199 1.00000
  Rh2 Rh 0.00000 0.86801 0.36801 1.00000
  Rh3 Rh 0.00000 0.63199 0.86801 1.00000
  Rh4 Rh 0.00000 0.36801 0.13199 1.00000
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