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KEr2TlSe4

Alexandria ALEX

Alex-ID: agm034217117 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
KEr2TlSe4
Alex-ID
agm034217117
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
232.27
ų
Cell a
7.2043
Å
Cell b
4.1653
Å
Cell c
8.1052
Å
α angle
90.00
°
β angle
107.26
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KEr2TlSe4
K
1.00 · 12.5%
Er
2.00 · 25.0%
Tl
1.00 · 12.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0003
eV/atom
Formation energy
-1.5685
eV/atom
Corrected total energy
-39.1046
eV
Raw total energy
-39.1046
eV

Electronic Structure

Indirect band gap
1.5791
eV
Direct band gap
1.7999
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_672_spg1

Decomposition

K2Er3TlSe6 KEr3(TlSe3)2

Computed at

2024-12-08 13:53:47

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: agm034217117).

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 agm034217117
data_agm034217117
_cell_length_a     7.20425
_cell_length_b     4.16530
_cell_length_c     8.10516
_cell_angle_alpha  90.00000
_cell_angle_beta   107.25687
_cell_angle_gamma  90.00000
_cell_volume       232.26997
_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
  K1 K 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.00000 0.50000 0.00000 1.00000
  Er2 Er 0.50000 0.00000 0.00000 1.00000
  Tl1 Tl 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.73435 0.50000 0.20294 1.00000
  Se2 Se 0.26565 0.50000 0.79706 1.00000
  Se3 Se 0.76583 0.00000 0.79740 1.00000
  Se4 Se 0.23417 0.00000 0.20260 1.00000
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