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Ce2Sc4Si3O2

Alexandria ALEX

Alex-ID: agm004489232 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ce2Sc4Si3O2
Alex-ID
agm004489232
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
212.33
ų
Cell a
4.2821
Å
Cell b
4.2821
Å
Cell c
11.9690
Å
α angle
100.30
°
β angle
100.30
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Sc4Si3O2
Ce
2.00 · 18.2%
Sc
4.00 · 36.4%
Si
3.00 · 27.3%
O
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0357
eV/atom
Formation energy
-1.6689
eV/atom
Corrected total energy
-81.7376
eV
Raw total energy
-80.3330
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
12.0162
Total magnetisation
2.6370
μB

Additional Information

Prototype ID

A2B2C3D4_42_spg139

Decomposition

Ce2Sc2Si2O Sc5Si3O Ce2Sc3Si4 Sc2O3

Computed at

2022-06-18 05:48:16.903474

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: agm004489232).

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 agm004489232
data_agm004489232
_cell_length_a     4.28206
_cell_length_b     4.28206
_cell_length_c     11.96904
_cell_angle_alpha  100.30457
_cell_angle_beta   100.30457
_cell_angle_gamma  90.00000
_cell_volume       212.32642
_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 0.30356 0.30356 0.60712 1.00000
  Ce2 Ce 0.69644 0.69644 0.39288 1.00000
  Sc1 Sc 0.42263 0.92263 0.84525 1.00000
  Sc2 Sc 0.92263 0.42263 0.84525 1.00000
  Sc3 Sc 0.07737 0.57737 0.15475 1.00000
  Sc4 Sc 0.57737 0.07737 0.15475 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Si2 Si 0.16572 0.16571 0.33143 1.00000
  Si3 Si 0.83428 0.83429 0.66857 1.00000
  O1 O 0.41211 0.41211 0.82422 1.00000
  O2 O 0.58789 0.58789 0.17578 1.00000
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