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KCe2TlSe4

Alexandria ALEX

Alex-ID: agm044362128 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
KCe2TlSe4
Alex-ID
agm044362128
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
253.50
ų
Cell a
4.3620
Å
Cell b
7.5456
Å
Cell c
8.1034
Å
α angle
71.89
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCe2TlSe4
K
1.00 · 12.5%
Ce
2.00 · 25.0%
Tl
1.00 · 12.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0001
eV/atom
Formation energy
-1.5031
eV/atom
Corrected total energy
-41.3231
eV
Raw total energy
-41.3231
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
13.0895
Total magnetisation
2.0022
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

K2Ce3TlSe6 KCe3(TlSe3)2

Computed at

2024-10-27 02:18:59.124262

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: agm044362128).

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 agm044362128
data_agm044362128
_cell_length_a     4.36196
_cell_length_b     7.54559
_cell_length_c     8.10344
_cell_angle_alpha  71.88876
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       253.49884
_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 0.00000 0.00000 1.00000
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  Ce2 Ce 0.00000 0.00000 0.50000 1.00000
  Tl1 Tl 0.00000 0.50000 0.00000 1.00000
  Se1 Se 0.50000 0.76342 0.70918 1.00000
  Se2 Se 0.50000 0.23658 0.29082 1.00000
  Se3 Se 0.00000 0.73628 0.29095 1.00000
  Se4 Se 0.00000 0.26372 0.70905 1.00000
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