Navigation

HEAS Data Platform · Materials Science Database

ErSc(TlSe2)2

Alexandria ALEX

Alex-ID: agm033222601 · Space group: P2/m (#10)

Basic Information

Formula
ErSc(TlSe2)2
Alex-ID
agm033222601
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
222.18
ų
Cell a
7.0412
Å
Cell b
4.0680
Å
Cell c
8.1024
Å
α angle
90.00
°
β angle
106.80
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErSc(TlSe2)2
Er
1.00 · 12.5%
Sc
1.00 · 12.5%
Tl
2.00 · 25.0%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0056
eV/atom
Formation energy
-1.3102
eV/atom
Corrected total energy
-40.0712
eV
Raw total energy
-40.0712
eV

Electronic Structure

Indirect band gap
0.8315
eV
Direct band gap
0.8335
eV
DOS at Fermi level
-0.0153
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_47_spg10

Decomposition

ScTlSe2 ErTlSe2

Computed at

2024-12-23 13:30:58

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: agm033222601).

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 agm033222601
data_agm033222601
_cell_length_a     7.04122
_cell_length_b     4.06798
_cell_length_c     8.10242
_cell_angle_alpha  90.00000
_cell_angle_beta   106.79848
_cell_angle_gamma  90.00000
_cell_volume       222.17857
_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
  Er1 Er 0.50000 0.00000 0.50000 1.00000
  Sc1 Sc 0.00000 0.50000 0.50000 1.00000
  Tl1 Tl 0.50000 0.50000 0.00000 1.00000
  Tl2 Tl 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.25735 0.50000 0.29941 1.00000
  Se2 Se 0.74265 0.50000 0.70059 1.00000
  Se3 Se 0.22303 0.00000 0.69630 1.00000
  Se4 Se 0.77697 0.00000 0.30370 1.00000
Get direct link