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ErTa(PbO3)2

Alexandria ALEX

Alex-ID: agm002174697 · Space group: Fm-3m (#225)

Basic Information

Formula
ErTa(PbO3)2
Alex-ID
agm002174697
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
148.30
ų
Cell a
5.9414
Å
Cell b
5.9414
Å
Cell c
5.9418
Å
α angle
120.01
°
β angle
120.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErTa(PbO3)2
Pb
2.00 · 20.0%
Er
1.00 · 10.0%
O
6.00 · 60.0%
Ta
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0814
eV/atom
Formation energy
-2.7572
eV/atom
Corrected total energy
-81.1529
eV
Raw total energy
-76.9392
eV

Electronic Structure

Indirect band gap
2.2575
eV
Direct band gap
2.2575
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

ErTaO4 PbO

Computed at

2018-06-08 21:19:56

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: agm002174697).

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 agm002174697
data_agm002174697
_cell_length_a     5.94145
_cell_length_b     5.94144
_cell_length_c     5.94183
_cell_angle_alpha  120.00506
_cell_angle_beta   120.00544
_cell_angle_gamma  89.99799
_cell_volume       148.29549
_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
  Pb1 Pb 0.74995 0.25004 0.50000 1.00000
  Pb2 Pb 0.25003 0.74999 0.50000 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  O1 O 0.76220 0.76220 0.52447 1.00000
  O2 O 0.23781 0.23779 0.47553 1.00000
  O3 O 0.23777 0.76223 0.00000 1.00000
  O4 O 0.76223 0.23777 1.00000 1.00000
  O5 O 0.76220 0.76218 0.99992 1.00000
  O6 O 0.23782 0.23780 0.00008 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
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