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CsCeScO4

Alexandria ALEX

Alex-ID: agm005050643 · Space group: P2_1/m (#11)

Basic Information

Formula
CsCeScO4
Alex-ID
agm005050643
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
292.43
ų
Cell a
6.1469
Å
Cell b
6.2142
Å
Cell c
8.7768
Å
α angle
90.00
°
β angle
119.28
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsCeScO4
Cs
2.00 · 14.3%
Ce
2.00 · 14.3%
Sc
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1487
eV/atom
Formation energy
-3.2775
eV/atom
Corrected total energy
-111.7943
eV
Raw total energy
-106.1760
eV

Electronic Structure

Indirect band gap
2.0283
eV
Direct band gap
2.0363
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_575_spg11

Decomposition

CsScO2 CeO2

Computed at

2022-07-16 08:02:06.694503

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: agm005050643).

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 agm005050643
data_agm005050643
_cell_length_a     6.14691
_cell_length_b     6.21424
_cell_length_c     8.77679
_cell_angle_alpha  90.00000
_cell_angle_beta   119.27778
_cell_angle_gamma  90.00000
_cell_volume       292.43287
_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 0.53290 0.75000 0.88959 1.00000
  Cs2 Cs 0.46710 0.25000 0.11041 1.00000
  Ce1 Ce 0.80302 0.75000 0.46671 1.00000
  Ce2 Ce 0.19698 0.25000 0.53329 1.00000
  Sc1 Sc 0.22127 0.75000 0.33034 1.00000
  Sc2 Sc 0.77873 0.25000 0.66966 1.00000
  O1 O 0.00561 0.47808 0.65837 1.00000
  O2 O 0.99439 0.97808 0.34163 1.00000
  O3 O 0.99439 0.52192 0.34163 1.00000
  O4 O 0.00561 0.02192 0.65837 1.00000
  O5 O 0.44380 0.75000 0.22338 1.00000
  O6 O 0.55620 0.25000 0.77662 1.00000
  O7 O 0.52330 0.75000 0.55616 1.00000
  O8 O 0.47670 0.25000 0.44384 1.00000
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