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KLa(ErSe2)4

Alexandria ALEX

Alex-ID: agm004918971 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
KLa(ErSe2)4
Alex-ID
agm004918971
Elements
4
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
450.51
ų
Cell a
8.4962
Å
Cell b
8.4962
Å
Cell c
8.7175
Å
α angle
60.84
°
β angle
60.84
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KLa(ErSe2)4
K
1.00 · 7.1%
La
1.00 · 7.1%
Er
4.00 · 28.6%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1203
eV/atom
Formation energy
-1.7536
eV/atom
Corrected total energy
-76.7557
eV
Raw total energy
-76.7557
eV

Electronic Structure

Indirect band gap
2.1442
eV
Direct band gap
2.1875
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D8_5_spg160

Decomposition

KEr3Se5 La2Se3 Er2Se3

Computed at

2022-07-02 11:19:20.544625

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: agm004918971).

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 agm004918971
data_agm004918971
_cell_length_a     8.49619
_cell_length_b     8.49619
_cell_length_c     8.71753
_cell_angle_alpha  60.83640
_cell_angle_beta   60.83640
_cell_angle_gamma  60.00000
_cell_volume       450.50836
_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 0.36947 0.36947 0.89159 1.00000
  La1 La 0.00450 0.00450 0.98650 1.00000
  Er1 Er 0.62627 0.62627 0.12118 1.00000
  Er2 Er 0.00474 0.48618 0.50434 1.00000
  Er3 Er 0.48618 0.00474 0.50434 1.00000
  Er4 Er 0.00474 0.00474 0.50434 1.00000
  Se1 Se 0.24351 0.79386 0.71912 1.00000
  Se2 Se 0.79386 0.24351 0.71912 1.00000
  Se3 Se 0.24351 0.24351 0.71912 1.00000
  Se4 Se 0.23294 0.23294 0.30119 1.00000
  Se5 Se 0.75034 0.23220 0.26711 1.00000
  Se6 Se 0.23220 0.75034 0.26711 1.00000
  Se7 Se 0.75034 0.75034 0.26711 1.00000
  Se8 Se 0.75739 0.75739 0.72784 1.00000
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