Navigation

HEAS Data Platform · Materials Science Database

Ce2CdFe2S6O

Alexandria ALEX

Alex-ID: agm011120795 · Space group: P-42_1m (#113)

Alexandria Database API

Basic Information

Formula
Ce2CdFe2S6O
Alex-ID
agm011120795
Elements
5
Sites
24
Space group
P-42_1m (#113)
Crystal system
tetragonal
Volume
540.60
ų
Cell a
9.2409
Å
Cell b
9.2409
Å
Cell c
6.3307
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2CdFe2S6O
Ce
4.00 · 16.7%
Cd
2.00 · 8.3%
Fe
4.00 · 16.7%
S
12.00 · 50.0%
O
2.00 · 8.3%

Energy & Stability

Energy above hull
0.2429
eV/atom
Formation energy
-1.5468
eV/atom
Corrected total energy
-156.0033
eV
Raw total energy
-135.7052
eV

Electronic Structure

Indirect band gap
0.0035
eV
Direct band gap
0.0073
eV
DOS at Fermi level
19.6939
Total magnetisation
20.0638
μB

Additional Information

Prototype ID

ABC2D2E6_12_spg113

Decomposition

Ce4S6O Ce4S3O4 FeS FeS2 CdS

Computed at

2024-03-07 12:39:52.870239

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: agm011120795).

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 agm011120795
data_agm011120795
_cell_length_a     9.24087
_cell_length_b     9.24087
_cell_length_c     6.33067
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       540.59931
_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
  Ce1 Ce 0.85053 0.64947 0.01204 1.00000
  Ce2 Ce 0.35053 0.85053 0.98796 1.00000
  Ce3 Ce 0.64947 0.14947 0.98796 1.00000
  Ce4 Ce 0.14947 0.35053 0.01204 1.00000
  Cd1 Cd 0.00000 0.00000 0.50000 1.00000
  Cd2 Cd 0.50000 0.50000 0.50000 1.00000
  Fe1 Fe 0.61720 0.88280 0.40265 1.00000
  Fe2 Fe 0.38280 0.11720 0.40265 1.00000
  Fe3 Fe 0.11720 0.61720 0.59735 1.00000
  Fe4 Fe 0.88280 0.38280 0.59735 1.00000
  S1 S 0.93538 0.17423 0.78729 1.00000
  S2 S 0.06462 0.82577 0.78729 1.00000
  S3 S 0.17423 0.06462 0.21271 1.00000
  S4 S 0.82577 0.93538 0.21271 1.00000
  S5 S 0.67423 0.43538 0.78729 1.00000
  S6 S 0.56462 0.67423 0.21271 1.00000
  S7 S 0.43538 0.32577 0.21271 1.00000
  S8 S 0.32577 0.56462 0.78729 1.00000
  S9 S 0.36827 0.13173 0.76646 1.00000
  S10 S 0.86827 0.36827 0.23354 1.00000
  S11 S 0.13173 0.63173 0.23354 1.00000
  S12 S 0.63173 0.86827 0.76646 1.00000
  O1 O 0.50000 0.00000 0.20485 1.00000
  O2 O 0.00000 0.50000 0.79515 1.00000
Get direct link