Navigation

HEAS Data Platform · Materials Science Database

PmEr3(TlS2)4

Alexandria ALEX

Alex-ID: agm048753206 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
PmEr3(TlS2)4
Alex-ID
agm048753206
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
424.02
ų
Cell a
8.8463
Å
Cell b
8.8463
Å
Cell c
8.8463
Å
α angle
54.27
°
β angle
54.27
°
γ angle
54.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmEr3(TlS2)4
Pm
1.00 · 6.3%
Er
3.00 · 18.8%
Tl
4.00 · 25.0%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0033
eV/atom
Formation energy
-1.8122
eV/atom
Corrected total energy
-89.9197
eV
Raw total energy
-84.6120
eV

Electronic Structure

Indirect band gap
1.3869
eV
Direct band gap
1.7031
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

PmTlS2 ErTlS2

Computed at

2025-02-06 17:33:54

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: agm048753206).

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 agm048753206
data_agm048753206
_cell_length_a     8.84633
_cell_length_b     8.84633
_cell_length_c     8.84633
_cell_angle_alpha  54.26578
_cell_angle_beta   54.26578
_cell_angle_gamma  54.26578
_cell_volume       424.02458
_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
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.50000 0.00000 0.50000 1.00000
  Er2 Er 0.00000 0.50000 0.50000 1.00000
  Er3 Er 0.50000 0.50000 0.00000 1.00000
  Tl1 Tl 0.50000 0.50000 0.50000 1.00000
  Tl2 Tl 0.00000 0.00000 0.50000 1.00000
  Tl3 Tl 0.00000 0.50000 0.00000 1.00000
  Tl4 Tl 0.50000 0.00000 0.00000 1.00000
  S1 S 0.72471 0.23689 0.23689 1.00000
  S2 S 0.23689 0.72471 0.23689 1.00000
  S3 S 0.26829 0.26829 0.26829 1.00000
  S4 S 0.23689 0.23689 0.72471 1.00000
  S5 S 0.76311 0.76311 0.27529 1.00000
  S6 S 0.73171 0.73171 0.73171 1.00000
  S7 S 0.76311 0.27529 0.76311 1.00000
  S8 S 0.27529 0.76311 0.76311 1.00000
Get direct link