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KCeAgSe3

Alexandria ALEX

Alex-ID: agm024196536 · Space group: Cmcm (#63)

Basic Information

Formula
KCeAgSe3
Alex-ID
agm024196536
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
346.88
ų
Cell a
7.6759
Å
Cell b
7.6759
Å
Cell c
10.9727
Å
α angle
90.00
°
β angle
90.00
°
γ angle
147.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCeAgSe3
K
2.00 · 16.7%
Ce
2.00 · 16.7%
Ag
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.2508
eV/atom
Corrected total energy
-55.7276
eV
Raw total energy
-55.7276
eV

Electronic Structure

Indirect band gap
0.7102
eV
Direct band gap
0.7133
eV
DOS at Fermi level
-0.8691
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_0_spg63

Decomposition

KCeAgSe3

Computed at

2024-10-14 05:20:06.112405

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: agm024196536).

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 agm024196536
data_agm024196536
_cell_length_a     7.67592
_cell_length_b     7.67592
_cell_length_c     10.97268
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  147.55155
_cell_volume       346.87777
_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 0.25185 0.74815 0.75000 1.00000
  K2 K 0.74815 0.25185 0.25000 1.00000
  Ce1 Ce 0.00000 0.00000 0.50000 1.00000
  Ce2 Ce 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.53681 0.46319 0.75000 1.00000
  Ag2 Ag 0.46319 0.53681 0.25000 1.00000
  Se1 Se 0.37232 0.62768 0.45450 1.00000
  Se2 Se 0.62768 0.37232 0.54550 1.00000
  Se3 Se 0.62768 0.37232 0.95450 1.00000
  Se4 Se 0.37232 0.62768 0.04550 1.00000
  Se5 Se 0.92940 0.07060 0.75000 1.00000
  Se6 Se 0.07060 0.92940 0.25000 1.00000
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