Navigation

HEAS Data Platform · Materials Science Database

Ho(TmTl)3

Alexandria ALEX

Alex-ID: agm003545571 · Space group: P6_3/m (#176)

Basic Information

Formula
Ho(TmTl)3
Alex-ID
agm003545571
Elements
3
Sites
14
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
388.00
ų
Cell a
5.2095
Å
Cell b
9.2737
Å
Cell c
9.2737
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho(TmTl)3
Ho
2.00 · 14.3%
Tm
6.00 · 42.9%
Tl
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1111
eV/atom
Formation energy
-0.2000
eV/atom
Corrected total energy
-52.9840
eV
Raw total energy
-52.9840
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.8698
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_333_spg194

Decomposition

Ho5Tl4 Tm5Tl3 Tm5Tl4

Computed at

2022-03-24 17:49:34.263391

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: agm003545571).

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 agm003545571
data_agm003545571
_cell_length_a     5.20948
_cell_length_b     9.27372
_cell_length_c     9.27372
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       388.00083
_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 0.25000 0.66667 0.33333 1.00000
  Ho2 Ho 0.75000 0.33333 0.66667 1.00000
  Tm1 Tm 0.25000 0.77311 0.76841 1.00000
  Tm2 Tm 0.25000 0.23159 0.00471 1.00000
  Tm3 Tm 0.25000 0.99529 0.22689 1.00000
  Tm4 Tm 0.75000 0.22689 0.23159 1.00000
  Tm5 Tm 0.75000 0.76841 0.99529 1.00000
  Tm6 Tm 0.75000 0.00471 0.77311 1.00000
  Tl1 Tl 0.75000 0.62385 0.54987 1.00000
  Tl2 Tl 0.75000 0.45013 0.07398 1.00000
  Tl3 Tl 0.75000 0.92602 0.37615 1.00000
  Tl4 Tl 0.25000 0.37615 0.45013 1.00000
  Tl5 Tl 0.25000 0.54987 0.92602 1.00000
  Tl6 Tl 0.25000 0.07398 0.62385 1.00000
Get direct link