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Ho12Tl5Ir2

Alexandria ALEX

Alex-ID: agm003370943 · Space group: C2/m (#12)

Basic Information

Formula
Ho12Tl5Ir2
Alex-ID
agm003370943
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
598.50
ų
Cell a
7.6249
Å
Cell b
9.2654
Å
Cell c
9.6384
Å
α angle
103.95
°
β angle
90.00
°
γ angle
114.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho12Tl5Ir2
Ho
12.00 · 63.2%
Tl
5.00 · 26.3%
Ir
2.00 · 10.5%

Energy & Stability

Energy above hull
0.2331
eV/atom
Formation energy
-0.2385
eV/atom
Corrected total energy
-89.0264
eV
Raw total energy
-89.0264
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.0837
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B5C12_37_spg12

Decomposition

Ho5Tl2Ir Ho9Tl4 Ho5Tl3

Computed at

2022-02-06 22:04:13.275590

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: agm003370943).

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 agm003370943
data_agm003370943
_cell_length_a     7.62489
_cell_length_b     9.26538
_cell_length_c     9.63839
_cell_angle_alpha  103.95364
_cell_angle_beta   90.00000
_cell_angle_gamma  114.29734
_cell_volume       598.49857
_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 0.98793 0.97586 0.17209 1.00000
  Ho2 Ho 0.09714 0.67266 0.90794 1.00000
  Ho3 Ho 0.57552 0.67266 0.90794 1.00000
  Ho4 Ho 0.10022 0.70149 0.42772 1.00000
  Ho5 Ho 0.60127 0.70149 0.42772 1.00000
  Ho6 Ho 0.49658 0.99315 0.75922 1.00000
  Ho7 Ho 0.50342 0.00685 0.24078 1.00000
  Ho8 Ho 0.89978 0.29851 0.57228 1.00000
  Ho9 Ho 0.39873 0.29851 0.57228 1.00000
  Ho10 Ho 0.90286 0.32734 0.09206 1.00000
  Ho11 Ho 0.42448 0.32734 0.09206 1.00000
  Ho12 Ho 0.01207 0.02414 0.82791 1.00000
  Tl1 Tl 0.30040 0.60080 0.63703 1.00000
  Tl2 Tl 0.31006 0.62013 0.16201 1.00000
  Tl3 Tl 0.00000 0.00000 0.50000 1.00000
  Tl4 Tl 0.68994 0.37987 0.83799 1.00000
  Tl5 Tl 0.69960 0.39920 0.36297 1.00000
  Ir1 Ir 0.71184 0.00000 0.00000 1.00000
  Ir2 Ir 0.28816 1.00000 0.00000 1.00000
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