Navigation

HEAS Data Platform · Materials Science Database

Y2Ho(TlSe2)3

Alexandria ALEX

Alex-ID: agm030449732 · Space group: C2/m (#12)

Basic Information

Formula
Y2Ho(TlSe2)3
Alex-ID
agm030449732
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
353.22
ų
Cell a
10.0618
Å
Cell b
10.0618
Å
Cell c
9.1498
Å
α angle
70.14
°
β angle
70.14
°
γ angle
23.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Ho(TlSe2)3
Y
2.00 · 16.7%
Ho
1.00 · 8.3%
Tl
3.00 · 25.0%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0001
eV/atom
Formation energy
-1.3892
eV/atom
Corrected total energy
-62.2173
eV
Raw total energy
-62.2173
eV

Electronic Structure

Indirect band gap
1.4236
eV
Direct band gap
1.5251
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Y2Ho(TlSe2)3

Computed at

2024-10-15 17:58:47.032149

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: agm030449732).

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 agm030449732
data_agm030449732
_cell_length_a     10.06181
_cell_length_b     10.06181
_cell_length_c     9.14977
_cell_angle_alpha  70.13687
_cell_angle_beta   70.13687
_cell_angle_gamma  23.99375
_cell_volume       353.22189
_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 0.16641 0.16641 0.66661 1.00000
  Y2 Y 0.83359 0.83359 0.33339 1.00000
  Ho1 Ho 0.50000 0.50000 0.00000 1.00000
  Tl1 Tl 0.50000 0.50000 0.50000 1.00000
  Tl2 Tl 0.16682 0.16682 0.16591 1.00000
  Tl3 Tl 0.83318 0.83318 0.83409 1.00000
  Se1 Se 0.65589 0.65589 0.89190 1.00000
  Se2 Se 0.32323 0.32323 0.55871 1.00000
  Se3 Se 0.34411 0.34411 0.10810 1.00000
  Se4 Se 0.99038 0.99038 0.22313 1.00000
  Se5 Se 0.00962 0.00962 0.77687 1.00000
  Se6 Se 0.67677 0.67677 0.44129 1.00000
Get direct link