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Ca2CeScS4

Alexandria ALEX

Alex-ID: agm004828906 · Space group: P2/m (#10)

Basic Information

Formula
Ca2CeScS4
Alex-ID
agm004828906
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
174.72
ų
Cell a
3.9284
Å
Cell b
6.7954
Å
Cell c
6.9243
Å
α angle
109.05
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2CeScS4
Ca
2.00 · 25.0%
Ce
1.00 · 12.5%
Sc
1.00 · 12.5%
S
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0901
eV/atom
Formation energy
-2.3018
eV/atom
Corrected total energy
-51.1935
eV
Raw total energy
-48.5396
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
7.6088
Total magnetisation
1.3912
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

CeS CaS ScS

Computed at

2023-01-29 14:53:40.183426

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: agm004828906).

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 agm004828906
data_agm004828906
_cell_length_a     3.92843
_cell_length_b     6.79542
_cell_length_c     6.92431
_cell_angle_alpha  109.05423
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       174.71913
_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
  Ca1 Ca 0.50000 0.00000 0.50000 1.00000
  Ca2 Ca 0.00000 0.50000 0.50000 1.00000
  Ce1 Ce 0.50000 0.50000 0.00000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  S1 S 0.50000 0.23409 0.23793 1.00000
  S2 S 0.50000 0.76591 0.76207 1.00000
  S3 S 0.00000 0.23806 0.75217 1.00000
  S4 S 0.00000 0.76194 0.24783 1.00000
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