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Er2TlCu3Se5

Alexandria ALEX

Alex-ID: agm019967644 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Er2TlCu3Se5
Alex-ID
agm019967644
Elements
4
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
499.44
ų
Cell a
7.4869
Å
Cell b
7.4869
Å
Cell c
16.9384
Å
α angle
90.00
°
β angle
90.00
°
γ angle
148.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2TlCu3Se5
Er
4.00 · 18.2%
Tl
2.00 · 9.1%
Cu
6.00 · 27.3%
Se
10.00 · 45.5%

Energy & Stability

Energy above hull
0.0035
eV/atom
Formation energy
-0.9584
eV/atom
Corrected total energy
-103.9335
eV
Raw total energy
-103.9335
eV

Electronic Structure

Indirect band gap
1.0736
eV
Direct band gap
1.1815
eV
DOS at Fermi level
-0.0080
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D5_8_spg63

Decomposition

Cu3Se2 ErTlSe2 Er2Se3 Cu

Computed at

2025-02-04 12:48:33

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: agm019967644).

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 agm019967644
data_agm019967644
_cell_length_a     7.48686
_cell_length_b     7.48686
_cell_length_c     16.93841
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  148.26203
_cell_volume       499.44471
_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 0.69149 0.30851 0.09268 1.00000
  Er2 Er 0.30851 0.69149 0.90732 1.00000
  Er3 Er 0.30851 0.69149 0.59268 1.00000
  Er4 Er 0.69149 0.30851 0.40732 1.00000
  Tl1 Tl 0.56407 0.43593 0.75000 1.00000
  Tl2 Tl 0.43593 0.56407 0.25000 1.00000
  Cu1 Cu 0.91467 0.08533 0.02815 1.00000
  Cu2 Cu 0.08533 0.91467 0.97185 1.00000
  Cu3 Cu 0.08533 0.91467 0.52815 1.00000
  Cu4 Cu 0.91467 0.08533 0.47185 1.00000
  Cu5 Cu 0.84283 0.15717 0.75000 1.00000
  Cu6 Cu 0.15717 0.84283 0.25000 1.00000
  Se1 Se 0.25084 0.74916 0.75000 1.00000
  Se2 Se 0.74916 0.25084 0.25000 1.00000
  Se3 Se 0.66599 0.33401 0.57269 1.00000
  Se4 Se 0.33401 0.66599 0.42731 1.00000
  Se5 Se 0.33401 0.66599 0.07269 1.00000
  Se6 Se 0.66599 0.33401 0.92731 1.00000
  Se7 Se 0.94154 0.05846 0.61829 1.00000
  Se8 Se 0.05846 0.94154 0.38171 1.00000
  Se9 Se 0.05846 0.94154 0.11829 1.00000
  Se10 Se 0.94154 0.05846 0.88171 1.00000
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