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K4SrCe3Se8

Alexandria ALEX

Alex-ID: agm004723975 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
K4SrCe3Se8
Alex-ID
agm004723975
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
512.10
ų
Cell a
8.7968
Å
Cell b
9.1788
Å
Cell c
8.7961
Å
α angle
118.66
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4SrCe3Se8
K
4.00 · 25.0%
Sr
1.00 · 6.3%
Ce
3.00 · 18.8%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.6953
eV/atom
Corrected total energy
-78.9501
eV
Raw total energy
-78.9501
eV

Electronic Structure

Indirect band gap
0.0012
eV
Direct band gap
0.0012
eV
DOS at Fermi level
11.4064
Total magnetisation
0.6730
μB

Additional Information

Prototype ID

AB3C4D8_70_spg166

Decomposition

K4SrCe3Se8

Computed at

2023-02-04 11:50:15.294039

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: agm004723975).

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 agm004723975
data_agm004723975
_cell_length_a     8.79680
_cell_length_b     9.17876
_cell_length_c     8.79612
_cell_angle_alpha  118.66275
_cell_angle_beta   120.00255
_cell_angle_gamma  90.00000
_cell_volume       512.10268
_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
  K2 K 0.50000 0.00000 0.50000 1.00000
  K3 K 0.00000 0.00000 0.00000 1.00000
  K4 K 0.00000 0.00000 0.50000 1.00000
  Sr1 Sr 0.00000 0.50000 0.00000 1.00000
  Ce1 Ce 0.50000 0.50000 0.00000 1.00000
  Ce2 Ce 0.50000 0.50000 0.50000 1.00000
  Ce3 Ce 0.00000 0.50000 0.50000 1.00000
  Se1 Se 0.24395 0.70904 0.96512 1.00000
  Se2 Se 0.24397 0.70910 0.48794 1.00000
  Se3 Se 0.26406 0.29231 0.52812 1.00000
  Se4 Se 0.72117 0.70904 0.96512 1.00000
  Se5 Se 0.27883 0.29096 0.03488 1.00000
  Se6 Se 0.73594 0.70769 0.47188 1.00000
  Se7 Se 0.75603 0.29090 0.51206 1.00000
  Se8 Se 0.75605 0.29096 0.03488 1.00000
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