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HEAS Data Platform · Materials Science Database

SrCeScO4

Alexandria ALEX

Alex-ID: agm065899765 · Space group: I4mm (#107)

Basic Information

Formula
SrCeScO4
Alex-ID
agm065899765
Elements
4
Sites
7
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
103.14
ų
Cell a
6.8856
Å
Cell b
6.8856
Å
Cell c
6.8856
Å
α angle
145.71
°
β angle
145.71
°
γ angle
49.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCeScO4
Sr
1.00 · 14.3%
Ce
1.00 · 14.3%
Sc
1.00 · 14.3%
O
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0887
eV/atom
Formation energy
-3.5657
eV/atom
Corrected total energy
-58.7479
eV
Raw total energy
-55.9387
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
7.2327
Total magnetisation
1.0022
μB

Additional Information

Prototype ID

ABCD4_88_spg107

Decomposition

SrSc2O4 Ce2O3 SrO

Computed at

2024-12-08 22:58:21.236728

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: agm065899765).

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 agm065899765
data_agm065899765
_cell_length_a     6.88565
_cell_length_b     6.88565
_cell_length_c     6.88565
_cell_angle_alpha  145.71152
_cell_angle_beta   145.71152
_cell_angle_gamma  49.27545
_cell_volume       103.14079
_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
  Sr1 Sr 0.35628 0.35628 0.00000 1.00000
  Ce1 Ce 0.64185 0.64185 0.00000 1.00000
  Sc1 Sc 0.99880 0.99880 0.00000 1.00000
  O1 O 0.50688 0.00688 0.50000 1.00000
  O2 O 0.00688 0.50688 0.50000 1.00000
  O3 O 0.82020 0.82020 0.00000 1.00000
  O4 O 0.16912 0.16912 0.00000 1.00000
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