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Ho3Er(TlSe2)4

Alexandria ALEX

Alex-ID: agm004723397 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ho3Er(TlSe2)4
Alex-ID
agm004723397
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
467.32
ų
Cell a
8.3298
Å
Cell b
9.1449
Å
Cell c
8.3298
Å
α angle
117.10
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3Er(TlSe2)4
Ho
3.00 · 18.8%
Er
1.00 · 6.3%
Tl
4.00 · 25.0%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0001
eV/atom
Formation energy
-1.3802
eV/atom
Corrected total energy
-77.7719
eV
Raw total energy
-77.7719
eV

Electronic Structure

Indirect band gap
1.2578
eV
Direct band gap
1.3232
eV
DOS at Fermi level
-0.0003
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_70_spg166

Decomposition

Ho2Er(TlSe2)3 HoTlSe2

Computed at

2022-07-10 20:53:12.301567

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: agm004723397).

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 agm004723397
data_agm004723397
_cell_length_a     8.32985
_cell_length_b     9.14486
_cell_length_c     8.32977
_cell_angle_alpha  117.10320
_cell_angle_beta   120.00065
_cell_angle_gamma  89.99988
_cell_volume       467.32266
_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 0.00000 1.00000
  Ho2 Ho 0.50000 0.50000 0.50000 1.00000
  Ho3 Ho 0.00000 0.50000 0.50000 1.00000
  Er1 Er 0.00000 0.50000 0.00000 1.00000
  Tl1 Tl 0.50000 0.00000 0.00000 1.00000
  Tl2 Tl 0.50000 0.00000 0.50000 1.00000
  Tl3 Tl 0.00000 0.00000 0.00000 1.00000
  Tl4 Tl 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.23388 0.70287 0.96909 1.00000
  Se2 Se 0.23388 0.70287 0.46776 1.00000
  Se3 Se 0.26554 0.29670 0.53107 1.00000
  Se4 Se 0.73521 0.70287 0.96909 1.00000
  Se5 Se 0.26479 0.29713 0.03091 1.00000
  Se6 Se 0.73446 0.70330 0.46893 1.00000
  Se7 Se 0.76612 0.29713 0.53224 1.00000
  Se8 Se 0.76612 0.29713 0.03091 1.00000
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