Navigation

HEAS Data Platform · Materials Science Database

Ho3Tl2In3

Alexandria ALEX

Alex-ID: agm009643170 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Ho3Tl2In3
Alex-ID
agm009643170
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
208.73
ų
Cell a
4.5999
Å
Cell b
4.6998
Å
Cell c
9.6550
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3Tl2In3
Ho
3.00 · 37.5%
Tl
2.00 · 25.0%
In
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0244
eV/atom
Formation energy
-0.3395
eV/atom
Corrected total energy
-29.4934
eV
Raw total energy
-29.4934
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
4.2064
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_18_spg47

Decomposition

HoTl Ho3In5 HoTl3

Computed at

2024-05-04 06:01:16.853230

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: agm009643170).

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 agm009643170
data_agm009643170
_cell_length_a     4.59992
_cell_length_b     4.69983
_cell_length_c     9.65496
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       208.72880
_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 0.50000 0.73034 1.00000
  Ho2 Ho 0.50000 0.50000 0.26966 1.00000
  Ho3 Ho 0.50000 0.00000 0.00000 1.00000
  Tl1 Tl 0.00000 0.00000 0.76032 1.00000
  Tl2 Tl 0.00000 0.00000 0.23968 1.00000
  In1 In 0.50000 0.00000 0.50000 1.00000
  In2 In 0.00000 0.50000 0.00000 1.00000
  In3 In 0.00000 0.50000 0.50000 1.00000
Get direct link