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CeEr3Al4O12

Alexandria ALEX

Alex-ID: agm043136263 · Space group: R32 (#155)

Alexandria Database API

Basic Information

Formula
CeEr3Al4O12
Alex-ID
agm043136263
Elements
4
Sites
20
Space group
R32 (#155)
Crystal system
trigonal
Volume
208.44
ų
Cell a
9.0642
Å
Cell b
9.0642
Å
Cell c
9.0642
Å
α angle
34.08
°
β angle
34.08
°
γ angle
34.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeEr3Al4O12
Ce
1.00 · 5.0%
Er
3.00 · 15.0%
Al
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0607
eV/atom
Formation energy
-3.6865
eV/atom
Corrected total energy
-167.8338
eV
Raw total energy
-159.4063
eV

Electronic Structure

Indirect band gap
0.0311
eV
Direct band gap
0.0576
eV
DOS at Fermi level
9.2329
Total magnetisation
1.0001
μB

Additional Information

Prototype ID

AB3C4D12_350_spg166

Decomposition

Ce2O3 Er3Al5O12 Er2O3

Computed at

2024-12-07 02:34:31.835583

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: agm043136263).

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 agm043136263
data_agm043136263
_cell_length_a     9.06423
_cell_length_b     9.06423
_cell_length_c     9.06423
_cell_angle_alpha  34.07785
_cell_angle_beta   34.07785
_cell_angle_gamma  34.07785
_cell_volume       208.43975
_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 0.50000 0.50000 1.00000
  Er1 Er 0.74911 0.74911 0.74911 1.00000
  Er2 Er 0.25089 0.25089 0.25089 1.00000
  Er3 Er 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.87572 0.87572 0.87572 1.00000
  Al2 Al 0.37429 0.37429 0.37429 1.00000
  Al3 Al 0.62571 0.62571 0.62571 1.00000
  Al4 Al 0.12428 0.12428 0.12428 1.00000
  O1 O 0.83169 0.24837 0.67431 1.00000
  O2 O 0.32569 0.75163 0.16831 1.00000
  O3 O 0.24837 0.67431 0.83169 1.00000
  O4 O 0.75163 0.16831 0.32569 1.00000
  O5 O 0.67431 0.83169 0.24837 1.00000
  O6 O 0.16831 0.32569 0.75163 1.00000
  O7 O 0.50000 0.05570 0.94430 1.00000
  O8 O 0.00000 0.57943 0.42057 1.00000
  O9 O 0.05570 0.94430 0.50000 1.00000
  O10 O 0.57943 0.42057 0.00000 1.00000
  O11 O 0.94430 0.50000 0.05570 1.00000
  O12 O 0.42057 0.00000 0.57943 1.00000
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