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K2CeGaS5

Alexandria ALEX

Alex-ID: agm005158796 · Space group: Cmc2_1 (#36)

Basic Information

Formula
K2CeGaS5
Alex-ID
agm005158796
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
517.91
ų
Cell a
3.9199
Å
Cell b
9.7566
Å
Cell c
13.8238
Å
α angle
90.00
°
β angle
90.00
°
γ angle
101.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2CeGaS5
K
4.00 · 22.2%
Ce
2.00 · 11.1%
Ga
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1805
eV/atom
Formation energy
-1.4951
eV/atom
Corrected total energy
-90.5213
eV
Raw total energy
-83.8867
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0285
eV
DOS at Fermi level
11.8831
Total magnetisation
2.1655
μB

Additional Information

Prototype ID

ABC2D5_211_spg36

Decomposition

K2CeS3 KGaS2 CeS3

Computed at

2023-01-19 13:53:18.763113

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: agm005158796).

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 agm005158796
data_agm005158796
_cell_length_a     3.91986
_cell_length_b     9.75659
_cell_length_c     13.82379
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.58859
_cell_volume       517.90648
_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 0.86847 0.73694 0.82575 1.00000
  K2 K 0.11927 0.23854 0.68510 1.00000
  K3 K 0.13153 0.26306 0.32575 1.00000
  K4 K 0.88073 0.76146 0.18510 1.00000
  Ce1 Ce 0.79926 0.59851 0.52648 1.00000
  Ce2 Ce 0.20074 0.40149 0.02648 1.00000
  Ga1 Ga 0.56098 0.12195 0.92556 1.00000
  Ga2 Ga 0.43902 0.87805 0.42556 1.00000
  S1 S 0.33808 0.67616 0.00924 1.00000
  S2 S 0.68100 0.36199 0.88563 1.00000
  S3 S 0.50139 0.00278 0.78759 1.00000
  S4 S 0.30116 0.60231 0.65682 1.00000
  S5 S 0.95125 0.90249 0.52180 1.00000
  S6 S 0.66192 0.32384 0.50924 1.00000
  S7 S 0.31900 0.63801 0.38563 1.00000
  S8 S 0.49861 0.99722 0.28759 1.00000
  S9 S 0.69884 0.39769 0.15682 1.00000
  S10 S 0.04875 0.09751 0.02180 1.00000
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