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Cs5ScO4

Alexandria ALEX

Alex-ID: agm006109490 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Cs5ScO4
Alex-ID
agm006109490
Elements
3
Sites
20
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
571.73
ų
Cell a
7.0732
Å
Cell b
9.6924
Å
Cell c
8.3395
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5ScO4
Cs
10.00 · 50.0%
Sc
2.00 · 10.0%
O
8.00 · 40.0%

Energy & Stability

Energy above hull
0.0405
eV/atom
Formation energy
-1.9269
eV/atom
Corrected total energy
-99.4302
eV
Raw total energy
-93.8119
eV

Electronic Structure

Indirect band gap
1.6118
eV
Direct band gap
1.6750
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

AB4C5_456_spg59

Decomposition

Cs3ScO3 Cs2O

Computed at

2023-10-17 21:16:55

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: agm006109490).

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 agm006109490
data_agm006109490
_cell_length_a     7.07323
_cell_length_b     9.69243
_cell_length_c     8.33950
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00003
_cell_volume       571.72913
_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 0.74159 0.19073 0.24130 1.00000
  Cs2 Cs 0.74159 0.19073 0.75870 1.00000
  Cs3 Cs 0.15072 0.00000 0.50000 1.00000
  Cs4 Cs 0.74159 0.80927 0.24130 1.00000
  Cs5 Cs 0.74159 0.80927 0.75870 1.00000
  Cs6 Cs 0.25841 0.69073 0.25870 1.00000
  Cs7 Cs 0.25841 0.69073 0.74130 1.00000
  Cs8 Cs 0.84928 0.50000 0.00000 1.00000
  Cs9 Cs 0.25841 0.30927 0.74130 1.00000
  Cs10 Cs 0.25841 0.30927 0.25870 1.00000
  Sc1 Sc 0.20393 1.00000 0.00000 1.00000
  Sc2 Sc 0.79607 0.50000 0.50000 1.00000
  O1 O 0.04831 0.17795 0.00000 1.00000
  O2 O 0.35553 0.00000 0.20698 1.00000
  O3 O 0.35553 0.00000 0.79302 1.00000
  O4 O 0.04831 0.82205 0.00000 1.00000
  O5 O 0.95169 0.67795 0.50000 1.00000
  O6 O 0.64447 0.50000 0.29302 1.00000
  O7 O 0.64447 0.50000 0.70698 1.00000
  O8 O 0.95169 0.32205 0.50000 1.00000
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