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HEAS Data Platform · Materials Science Database

Ho5TlNi

Alexandria ALEX

Alex-ID: agm003760004 · Space group: C2/c (#15)

Basic Information

Formula
Ho5TlNi
Alex-ID
agm003760004
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
392.69
ų
Cell a
6.4670
Å
Cell b
6.4670
Å
Cell c
11.2221
Å
α angle
73.19
°
β angle
73.19
°
γ angle
62.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho5TlNi
Ho
10.00 · 71.4%
Tl
2.00 · 14.3%
Ni
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1970
eV/atom
Formation energy
-0.0933
eV/atom
Corrected total energy
-63.3914
eV
Raw total energy
-63.3914
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0154
eV
DOS at Fermi level
15.0391
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC5_333_spg15

Decomposition

Ho14(TlNi)3 Ho

Computed at

2022-04-19 19:27:31.456699

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: agm003760004).

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 agm003760004
data_agm003760004
_cell_length_a     6.46697
_cell_length_b     6.46697
_cell_length_c     11.22208
_cell_angle_alpha  73.19088
_cell_angle_beta   73.19088
_cell_angle_gamma  62.78543
_cell_volume       392.69116
_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 0.96012 0.60085 0.13695 1.00000
  Ho2 Ho 0.20503 0.54977 0.54553 1.00000
  Ho3 Ho 0.60085 0.96012 0.63695 1.00000
  Ho4 Ho 0.98860 0.01140 0.25000 1.00000
  Ho5 Ho 0.45023 0.79497 0.95447 1.00000
  Ho6 Ho 0.54977 0.20503 0.04553 1.00000
  Ho7 Ho 0.01140 0.98860 0.75000 1.00000
  Ho8 Ho 0.39915 0.03988 0.36305 1.00000
  Ho9 Ho 0.79497 0.45023 0.45447 1.00000
  Ho10 Ho 0.03988 0.39915 0.86305 1.00000
  Tl1 Tl 0.47184 0.52816 0.25000 1.00000
  Tl2 Tl 0.52816 0.47184 0.75000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.00000 0.00000 0.50000 1.00000
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