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Cs3GdO3

Alexandria ALEX

Alex-ID: agm078347161 · Space group: C2/m (#12)

Basic Information

Formula
Cs3GdO3
Alex-ID
agm078347161
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
399.69
ų
Cell a
7.6558
Å
Cell b
7.6558
Å
Cell c
7.7913
Å
α angle
84.59
°
β angle
95.41
°
γ angle
62.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3GdO3
Cs
6.00 · 42.9%
Gd
2.00 · 14.3%
O
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0107
eV/atom
Formation energy
-2.1816
eV/atom
Corrected total energy
-93.5915
eV
Raw total energy
-89.3778
eV

Electronic Structure

Indirect band gap
2.0121
eV
Direct band gap
2.0121
eV
DOS at Fermi level
0.0000
Total magnetisation
13.8632
μB

Additional Information

Prototype ID

AB3C3_60_spg12

Decomposition

CsGdO2 Cs2O

Computed at

2025-01-09 20:32:50

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: agm078347161).

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 agm078347161
data_agm078347161
_cell_length_a     7.65579
_cell_length_b     7.65579
_cell_length_c     7.79131
_cell_angle_alpha  84.58692
_cell_angle_beta   95.41308
_cell_angle_gamma  62.86413
_cell_volume       399.68697
_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 0.78415 0.78415 0.00000 1.00000
  Cs2 Cs 0.21585 0.21585 0.00000 1.00000
  Cs3 Cs 0.73844 0.73844 0.50000 1.00000
  Cs4 Cs 0.26156 0.26156 0.50000 1.00000
  Cs5 Cs 0.35466 0.64534 0.14868 1.00000
  Cs6 Cs 0.64534 0.35466 0.85132 1.00000
  Gd1 Gd 0.82678 0.17322 0.34571 1.00000
  Gd2 Gd 0.17322 0.82678 0.65429 1.00000
  O1 O 0.43742 0.83530 0.76764 1.00000
  O2 O 0.56258 0.16470 0.23236 1.00000
  O3 O 0.83530 0.43742 0.23236 1.00000
  O4 O 0.16470 0.56258 0.76764 1.00000
  O5 O 0.89150 0.10850 0.63713 1.00000
  O6 O 0.10850 0.89150 0.36287 1.00000
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