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K4SmSe8

Alexandria ALEX

Alex-ID: agm097384115 · Space group: P1 (#1)

Basic Information

Formula
K4SmSe8
Alex-ID
agm097384115
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
467.57
ų
Cell a
4.8692
Å
Cell b
9.4724
Å
Cell c
13.7711
Å
α angle
130.65
°
β angle
101.05
°
γ angle
76.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4SmSe8
K
4.00 · 30.8%
Sm
1.00 · 7.7%
Se
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1172
eV/atom
Formation energy
-0.8941
eV/atom
Corrected total energy
-48.6799
eV
Raw total energy
-48.6799
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4751
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1847_spg1

Decomposition

KSmSe2 K2Se3 K2Se5

Computed at

2025-06-21 22:47:47

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: agm097384115).

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 agm097384115
data_agm097384115
_cell_length_a     4.86920
_cell_length_b     9.47239
_cell_length_c     13.77108
_cell_angle_alpha  130.64649
_cell_angle_beta   101.05464
_cell_angle_gamma  76.27466
_cell_volume       467.56750
_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 0.97336 0.56028 0.71240 1.00000
  K2 K 0.81544 0.00895 0.59701 1.00000
  K3 K 0.10704 0.74071 0.13474 1.00000
  K4 K 0.98077 0.38450 0.35068 1.00000
  Sm1 Sm 0.47948 0.08271 0.96823 1.00000
  Se1 Se 0.60614 0.21739 0.46541 1.00000
  Se2 Se 0.90876 0.18032 0.90902 1.00000
  Se3 Se 0.40237 0.71897 0.50157 1.00000
  Se4 Se 0.51648 0.74329 0.93324 1.00000
  Se5 Se 0.70633 0.43641 0.12040 1.00000
  Se6 Se 0.14937 0.11814 0.45550 1.00000
  Se7 Se 0.51096 0.02744 0.15634 1.00000
  Se8 Se 0.34351 0.78091 0.69546 1.00000
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