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Ho5Tl2CdIr2

Alexandria ALEX

Alex-ID: agm005136759 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Ho5Tl2CdIr2
Alex-ID
agm005136759
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
522.94
ų
Cell a
3.6100
Å
Cell b
12.0357
Å
Cell c
12.0357
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho5Tl2CdIr2
Ho
10.00 · 50.0%
Tl
4.00 · 20.0%
Cd
2.00 · 10.0%
Ir
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1062
eV/atom
Formation energy
-0.4971
eV/atom
Corrected total energy
-102.4844
eV
Raw total energy
-102.4844
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.8314
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2D5_49_spg127

Decomposition

Ho2TlIr Ho3Tl2Cd Ho6Cd5Ir

Computed at

2022-07-14 17:19:02.998816

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: agm005136759).

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 agm005136759
data_agm005136759
_cell_length_a     3.61002
_cell_length_b     12.03573
_cell_length_c     12.03573
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       522.94215
_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 0.20765 0.07688 1.00000
  Ho2 Ho 0.50000 0.79235 0.92312 1.00000
  Ho3 Ho 0.50000 0.07688 0.79235 1.00000
  Ho4 Ho 0.50000 0.70765 0.42312 1.00000
  Ho5 Ho 0.50000 0.92312 0.20765 1.00000
  Ho6 Ho 0.50000 0.29235 0.57688 1.00000
  Ho7 Ho 0.50000 0.57688 0.70765 1.00000
  Ho8 Ho 0.50000 0.42312 0.29235 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 0.67291 0.17291 1.00000
  Tl2 Tl 0.00000 0.32709 0.82709 1.00000
  Tl3 Tl 0.00000 0.17291 0.32709 1.00000
  Tl4 Tl 0.00000 0.82709 0.67291 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.00000 0.50000 0.50000 1.00000
  Ir1 Ir 0.00000 0.12988 0.62988 1.00000
  Ir2 Ir 0.00000 0.87012 0.37012 1.00000
  Ir3 Ir 0.00000 0.62988 0.87012 1.00000
  Ir4 Ir 0.00000 0.37012 0.12988 1.00000
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