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TbErScSbO7

Alexandria ALEX

Alex-ID: agm011296512 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
TbErScSbO7
Alex-ID
agm011296512
Elements
5
Sites
22
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
282.89
ų
Cell a
7.3669
Å
Cell b
7.3669
Å
Cell c
7.3669
Å
α angle
120.43
°
β angle
119.47
°
γ angle
90.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbErScSbO7
Tb
2.00 · 9.1%
Er
2.00 · 9.1%
Sc
2.00 · 9.1%
Sb
2.00 · 9.1%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0087
eV/atom
Formation energy
-3.3997
eV/atom
Corrected total energy
-183.5068
eV
Raw total energy
-173.6748
eV

Electronic Structure

Indirect band gap
2.7191
eV
Direct band gap
2.7848
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE7_8_spg74

Decomposition

Tb2ScSbO7 Er3SbO7 ErSbO4 Sc2O3

Computed at

2024-07-31 11:13:18.489710

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: agm011296512).

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 agm011296512
data_agm011296512
_cell_length_a     7.36686
_cell_length_b     7.36686
_cell_length_c     7.36686
_cell_angle_alpha  120.43488
_cell_angle_beta   119.46705
_cell_angle_gamma  90.08700
_cell_volume       282.88771
_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
  Tb1 Tb 0.00000 0.50000 0.00000 1.00000
  Tb2 Tb 0.00000 0.00000 0.50000 1.00000
  Er1 Er 0.00000 0.50000 0.50000 1.00000
  Er2 Er 0.50000 0.50000 0.00000 1.00000
  Sc1 Sc 0.50000 0.00000 0.00000 1.00000
  Sc2 Sc 0.50000 0.50000 0.50000 1.00000
  Sb1 Sb 0.50000 0.00000 0.50000 1.00000
  Sb2 Sb 0.00000 0.00000 0.00000 1.00000
  O1 O 0.87590 0.62590 0.25000 1.00000
  O2 O 0.12410 0.37410 0.75000 1.00000
  O3 O 0.82523 0.07523 0.75000 1.00000
  O4 O 0.40034 0.65034 0.75000 1.00000
  O5 O 0.84563 0.67199 0.76770 1.00000
  O6 O 0.40429 0.07793 0.73230 1.00000
  O7 O 0.84563 0.07793 0.17364 1.00000
  O8 O 0.40429 0.67199 0.32636 1.00000
  O9 O 0.17477 0.92477 0.25000 1.00000
  O10 O 0.59966 0.34966 0.25000 1.00000
  O11 O 0.15437 0.32801 0.23230 1.00000
  O12 O 0.59571 0.92207 0.26770 1.00000
  O13 O 0.15437 0.92207 0.82636 1.00000
  O14 O 0.59571 0.32801 0.67364 1.00000
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