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CeEr(GaO3)2

Alexandria ALEX

Alex-ID: agm059040100 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
CeEr(GaO3)2
Alex-ID
agm059040100
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
280.47
ų
Cell a
7.0848
Å
Cell b
7.0848
Å
Cell c
5.7977
Å
α angle
79.57
°
β angle
100.43
°
γ angle
96.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeEr(GaO3)2
Ce
2.00 · 10.0%
Er
2.00 · 10.0%
Ga
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0662
eV/atom
Formation energy
-3.1051
eV/atom
Corrected total energy
-154.7106
eV
Raw total energy
-146.2832
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0716
eV
DOS at Fermi level
15.0857
Total magnetisation
1.9527
μB

Additional Information

Prototype ID

ABC2D6_262_spg15

Decomposition

Er3Ga5O12 Ce11O20 Ga GaO

Computed at

2024-12-09 07:04:12

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: agm059040100).

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 agm059040100
data_agm059040100
_cell_length_a     7.08478
_cell_length_b     7.08478
_cell_length_c     5.79774
_cell_angle_alpha  79.57281
_cell_angle_beta   100.42719
_cell_angle_gamma  96.59352
_cell_volume       280.46519
_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 0.17647 0.17647 0.25000 1.00000
  Ce2 Ce 0.82353 0.82353 0.75000 1.00000
  Er1 Er 0.59422 0.59422 0.25000 1.00000
  Er2 Er 0.40578 0.40578 0.75000 1.00000
  Ga1 Ga 0.88491 0.30786 0.72803 1.00000
  Ga2 Ga 0.30786 0.88491 0.77197 1.00000
  Ga3 Ga 0.11509 0.69214 0.27197 1.00000
  Ga4 Ga 0.69214 0.11509 0.22803 1.00000
  O1 O 0.62264 0.87022 0.37194 1.00000
  O2 O 0.87022 0.62264 0.12806 1.00000
  O3 O 0.37736 0.12978 0.62806 1.00000
  O4 O 0.12978 0.37736 0.87194 1.00000
  O5 O 0.89799 0.18124 0.47123 1.00000
  O6 O 0.18124 0.89799 0.02877 1.00000
  O7 O 0.10201 0.81876 0.52877 1.00000
  O8 O 0.81876 0.10201 0.97123 1.00000
  O9 O 0.50779 0.29135 0.13523 1.00000
  O10 O 0.29135 0.50779 0.36477 1.00000
  O11 O 0.49221 0.70865 0.86477 1.00000
  O12 O 0.70865 0.49221 0.63523 1.00000
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