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Ca2Er2Pb2O

Alexandria ALEX

Alex-ID: agm024383833 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ca2Er2Pb2O
Alex-ID
agm024383833
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
185.16
ų
Cell a
9.0655
Å
Cell b
9.0655
Å
Cell c
9.0655
Å
α angle
150.06
°
β angle
150.06
°
γ angle
42.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Er2Pb2O
Ca
2.00 · 28.6%
Er
2.00 · 28.6%
Pb
2.00 · 28.6%
O
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.3821
eV/atom
Corrected total energy
-35.1733
eV
Raw total energy
-34.4710
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0193
eV
DOS at Fermi level
1.1018
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_1_spg139

Decomposition

Ca2Er2Pb2O

Computed at

2025-04-18 20:40:48

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: agm024383833).

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 agm024383833
data_agm024383833
_cell_length_a     9.06554
_cell_length_b     9.06554
_cell_length_c     9.06554
_cell_angle_alpha  150.05584
_cell_angle_beta   150.05584
_cell_angle_gamma  42.85944
_cell_volume       185.15698
_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
  Ca1 Ca 0.17082 0.17082 0.00000 1.00000
  Ca2 Ca 0.82918 0.82918 0.00000 1.00000
  Er1 Er 0.50000 0.00000 0.50000 1.00000
  Er2 Er 0.00000 0.50000 0.50000 1.00000
  Pb1 Pb 0.36608 0.36608 0.00000 1.00000
  Pb2 Pb 0.63392 0.63392 0.00000 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
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