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Ho2TlGa2Rh5

Alexandria ALEX

Alex-ID: agm005140973 · Space group: P4/mbm (#127)

Basic Information

Formula
Ho2TlGa2Rh5
Alex-ID
agm005140973
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
350.51
ų
Cell a
3.6292
Å
Cell b
9.8275
Å
Cell c
9.8275
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2TlGa2Rh5
Ho
4.00 · 20.0%
Tl
2.00 · 10.0%
Ga
4.00 · 20.0%
Rh
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0192
eV/atom
Formation energy
-0.7073
eV/atom
Corrected total energy
-122.8238
eV
Raw total energy
-122.8238
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.2003
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

HoTlRh2 Ho2GaRh3 Ho6Ga7Rh16 Tl

Computed at

2022-07-14 19:34:50.812690

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: agm005140973).

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 agm005140973
data_agm005140973
_cell_length_a     3.62923
_cell_length_b     9.82751
_cell_length_c     9.82751
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       350.51145
_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 0.00000 0.67469 0.17469 1.00000
  Ho2 Ho 0.00000 0.32531 0.82531 1.00000
  Ho3 Ho 0.00000 0.17469 0.32531 1.00000
  Ho4 Ho 0.00000 0.82531 0.67469 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.00000 0.50000 0.50000 1.00000
  Ga1 Ga 0.00000 0.12297 0.62297 1.00000
  Ga2 Ga 0.00000 0.87703 0.37703 1.00000
  Ga3 Ga 0.00000 0.62297 0.87703 1.00000
  Ga4 Ga 0.00000 0.37703 0.12297 1.00000
  Rh1 Rh 0.50000 0.21032 0.06974 1.00000
  Rh2 Rh 0.50000 0.78968 0.93026 1.00000
  Rh3 Rh 0.50000 0.06974 0.78968 1.00000
  Rh4 Rh 0.50000 0.71032 0.43026 1.00000
  Rh5 Rh 0.50000 0.93026 0.21032 1.00000
  Rh6 Rh 0.50000 0.28968 0.56974 1.00000
  Rh7 Rh 0.50000 0.56974 0.71032 1.00000
  Rh8 Rh 0.50000 0.43026 0.28968 1.00000
  Rh9 Rh 0.50000 0.50000 0.00000 1.00000
  Rh10 Rh 0.50000 0.00000 0.50000 1.00000
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