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Ac2Er(PbO)2

Alexandria ALEX

Alex-ID: agm004540752 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ac2Er(PbO)2
Alex-ID
agm004540752
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
175.32
ų
Cell a
4.4981
Å
Cell b
4.4981
Å
Cell c
9.2305
Å
α angle
104.10
°
β angle
104.10
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Er(PbO)2
Ac
2.00 · 28.6%
Er
1.00 · 14.3%
Pb
2.00 · 28.6%
O
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2924
eV/atom
Formation energy
-1.8968
eV/atom
Corrected total energy
-43.3907
eV
Raw total energy
-41.9861
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1404
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_1_spg139

Decomposition

Ac2PbO2 Ac3Pb4 Ac5Pb4 Er2O3

Computed at

2022-06-22 23:14:38.218217

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: agm004540752).

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 agm004540752
data_agm004540752
_cell_length_a     4.49813
_cell_length_b     4.49813
_cell_length_c     9.23052
_cell_angle_alpha  104.10238
_cell_angle_beta   104.10238
_cell_angle_gamma  90.00000
_cell_volume       175.32451
_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
  Ac1 Ac 0.39112 0.39112 0.78223 1.00000
  Ac2 Ac 0.60888 0.60888 0.21777 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.19910 0.19910 0.39820 1.00000
  Pb2 Pb 0.80090 0.80090 0.60180 1.00000
  O1 O 0.00000 0.50000 0.00000 1.00000
  O2 O 0.50000 0.00000 0.00000 1.00000
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