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Ce8Gd2O19

Alexandria ALEX

Alex-ID: agm003237948 · Space group: P-4m2 (#115)

Alexandria Database API

Basic Information

Formula
Ce8Gd2O19
Alex-ID
agm003237948
Elements
3
Sites
29
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
408.73
ų
Cell a
3.8677
Å
Cell b
3.8677
Å
Cell c
27.3234
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce8Gd2O19
Ce
8.00 · 27.6%
Gd
2.00 · 6.9%
O
19.00 · 65.5%

Energy & Stability

Energy above hull
0.0270
eV/atom
Formation energy
-3.8969
eV/atom
Corrected total energy
-282.8483
eV
Raw total energy
-269.5048
eV

Electronic Structure

Indirect band gap
1.8320
eV
Direct band gap
1.8320
eV
DOS at Fermi level
0.0000
Total magnetisation
13.8275
μB

Additional Information

Prototype ID

A2B8C19_0_spg115

Decomposition

CeO2 Gd2O3

Computed at

2021-12-23 17:16:28.517248

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: agm003237948).

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 agm003237948
data_agm003237948
_cell_length_a     3.86770
_cell_length_b     3.86770
_cell_length_c     27.32342
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       408.73371
_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
  Ce1 Ce 0.50000 0.00000 0.15072 1.00000
  Ce2 Ce 0.00000 0.50000 0.25065 1.00000
  Ce3 Ce 0.50000 0.00000 0.35042 1.00000
  Ce4 Ce 0.00000 0.50000 0.45014 1.00000
  Ce5 Ce 0.50000 0.00000 0.54986 1.00000
  Ce6 Ce 0.00000 0.50000 0.64958 1.00000
  Ce7 Ce 0.50000 0.00000 0.74935 1.00000
  Ce8 Ce 0.00000 0.50000 0.84928 1.00000
  Gd1 Gd 0.50000 0.00000 0.94383 1.00000
  Gd2 Gd 0.00000 0.50000 0.05617 1.00000
  O1 O 0.00000 0.00000 0.30125 1.00000
  O2 O 0.50000 0.50000 0.39959 1.00000
  O3 O 0.00000 0.00000 0.50000 1.00000
  O4 O 0.50000 0.50000 0.60041 1.00000
  O5 O 0.00000 0.00000 0.69875 1.00000
  O6 O 0.50000 0.50000 0.80259 1.00000
  O7 O 0.00000 0.00000 0.79741 1.00000
  O8 O 0.00000 0.00000 0.89512 1.00000
  O9 O 0.50000 0.50000 0.90604 1.00000
  O10 O 0.00000 0.00000 0.00000 1.00000
  O11 O 0.00000 0.00000 0.10488 1.00000
  O12 O 0.50000 0.50000 0.09396 1.00000
  O13 O 0.50000 0.50000 0.19741 1.00000
  O14 O 0.00000 0.00000 0.20259 1.00000
  O15 O 0.50000 0.50000 0.29889 1.00000
  O16 O 0.00000 0.00000 0.40050 1.00000
  O17 O 0.50000 0.50000 0.50000 1.00000
  O18 O 0.00000 0.00000 0.59950 1.00000
  O19 O 0.50000 0.50000 0.70111 1.00000
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