Navigation

HEAS Data Platform · Materials Science Database

YHoTlS

Alexandria ALEX

Alex-ID: agm005198014 · Space group: R3m (#160)

Basic Information

Formula
YHoTlS
Alex-ID
agm005198014
Elements
4
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
101.07
ų
Cell a
3.7913
Å
Cell b
3.7941
Å
Cell c
8.3979
Å
α angle
90.01
°
β angle
102.97
°
γ angle
119.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YHoTlS
Y
1.00 · 25.0%
Ho
1.00 · 25.0%
Tl
1.00 · 25.0%
S
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0364
eV/atom
Formation energy
-1.3170
eV/atom
Corrected total energy
-22.8034
eV
Raw total energy
-22.1400
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7058
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_347_spg1

Decomposition

Ho2TlS YHo4S5 Y5Tl3S YTl3

Computed at

2022-07-10 19:00:20.511629

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: agm005198014).

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 agm005198014
data_agm005198014
_cell_length_a     3.79126
_cell_length_b     3.79412
_cell_length_c     8.39792
_cell_angle_alpha  90.00687
_cell_angle_beta   102.97378
_cell_angle_gamma  119.96792
_cell_volume       101.07233
_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
  Y1 Y 0.10066 0.94827 0.06427 1.00000
  Ho1 Ho 0.50432 0.15021 0.66935 1.00000
  Tl1 Tl 0.96966 0.38270 0.36816 1.00000
  S1 S 0.30325 0.54962 0.86788 1.00000
Get direct link