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LaCeErSbO7

Alexandria ALEX

Alex-ID: agm011237486 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
LaCeErSbO7
Alex-ID
agm011237486
Elements
5
Sites
22
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
321.67
ų
Cell a
7.6924
Å
Cell b
7.6924
Å
Cell c
7.6924
Å
α angle
120.36
°
β angle
119.72
°
γ angle
89.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCeErSbO7
La
2.00 · 9.1%
Ce
2.00 · 9.1%
Er
2.00 · 9.1%
Sb
2.00 · 9.1%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0824
eV/atom
Formation energy
-3.3706
eV/atom
Corrected total energy
-182.6606
eV
Raw total energy
-172.8286
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0154
eV
DOS at Fermi level
13.3780
Total magnetisation
-1.9331
μB

Additional Information

Prototype ID

ABCDE7_8_spg74

Decomposition

La2ErSbO7 CeO2 Er3Sb5O12 Er2O3

Computed at

2024-07-31 11:09:27.064970

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: agm011237486).

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 agm011237486
data_agm011237486
_cell_length_a     7.69244
_cell_length_b     7.69244
_cell_length_c     7.69244
_cell_angle_alpha  120.35543
_cell_angle_beta   119.71931
_cell_angle_gamma  89.93616
_cell_volume       321.67329
_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
  La1 La 0.00000 0.00000 0.50000 1.00000
  La2 La 0.00000 0.50000 0.00000 1.00000
  Ce1 Ce 0.50000 0.00000 0.50000 1.00000
  Ce2 Ce 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Er2 Er 0.50000 0.00000 0.00000 1.00000
  Sb1 Sb 0.00000 0.50000 0.50000 1.00000
  Sb2 Sb 0.50000 0.50000 0.00000 1.00000
  O1 O 0.60826 0.85826 0.75000 1.00000
  O2 O 0.39174 0.14174 0.25000 1.00000
  O3 O 0.81315 0.56315 0.25000 1.00000
  O4 O 0.12441 0.87441 0.25000 1.00000
  O5 O 0.59654 0.42861 0.77811 1.00000
  O6 O 0.15050 0.81843 0.72189 1.00000
  O7 O 0.59654 0.81843 0.16793 1.00000
  O8 O 0.15050 0.42861 0.33207 1.00000
  O9 O 0.18685 0.43685 0.75000 1.00000
  O10 O 0.87559 0.12559 0.75000 1.00000
  O11 O 0.40346 0.57139 0.22189 1.00000
  O12 O 0.84950 0.18157 0.27811 1.00000
  O13 O 0.40346 0.18157 0.83207 1.00000
  O14 O 0.84950 0.57139 0.66793 1.00000
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