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Cs2ScO

Alexandria ALEX

Alex-ID: agm005493484 · Space group: I-42d (#122)

Basic Information

Formula
Cs2ScO
Alex-ID
agm005493484
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
400.86
ų
Cell a
10.1994
Å
Cell b
10.1994
Å
Cell c
10.1994
Å
α angle
92.21
°
β angle
92.21
°
γ angle
157.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2ScO
Cs
4.00 · 50.0%
Sc
2.00 · 25.0%
O
2.00 · 25.0%

Energy & Stability

Energy above hull
0.5858
eV/atom
Formation energy
-1.0689
eV/atom
Corrected total energy
-34.5566
eV
Raw total energy
-33.1520
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9895
Total magnetisation
1.3267
μB

Additional Information

Prototype ID

ABC2_1069_spg122

Decomposition

Cs Sc2O3 Sc

Computed at

2023-03-20 10:20:02.076014

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: agm005493484).

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 agm005493484
data_agm005493484
_cell_length_a     10.19941
_cell_length_b     10.19941
_cell_length_c     10.19941
_cell_angle_alpha  92.21257
_cell_angle_beta   92.21257
_cell_angle_gamma  157.33681
_cell_volume       400.85725
_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
  Cs1 Cs 0.69398 0.37500 0.81898 1.00000
  Cs2 Cs 0.55602 0.87500 0.18102 1.00000
  Cs3 Cs 0.12500 0.30602 0.68102 1.00000
  Cs4 Cs 0.62500 0.44398 0.31898 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Sc2 Sc 0.25000 0.75000 0.50000 1.00000
  O1 O 0.50000 0.50000 0.00000 1.00000
  O2 O 0.75000 0.25000 0.50000 1.00000
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