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Ca2Pr2Pb2O

Alexandria ALEX

Alex-ID: agm025238751 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ca2Pr2Pb2O
Alex-ID
agm025238751
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
191.90
ų
Cell a
9.1739
Å
Cell b
9.1739
Å
Cell c
9.1739
Å
α angle
150.05
°
β angle
150.05
°
γ angle
42.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Pr2Pb2O
Ca
2.00 · 28.6%
Pr
2.00 · 28.6%
Pb
2.00 · 28.6%
O
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0153
eV/atom
Formation energy
-1.3543
eV/atom
Corrected total energy
-35.4267
eV
Raw total energy
-34.7244
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0595
eV
DOS at Fermi level
0.9432
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_132_spg139

Decomposition

Pr4Pb3 CaO Ca3PbO

Computed at

2025-05-25 23:51:44

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: agm025238751).

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 agm025238751
data_agm025238751
_cell_length_a     9.17392
_cell_length_b     9.17392
_cell_length_c     9.17392
_cell_angle_alpha  150.05424
_cell_angle_beta   150.05424
_cell_angle_gamma  42.86180
_cell_volume       191.89598
_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 0.50000 0.00000 0.50000 1.00000
  Ca2 Ca 0.00000 0.50000 0.50000 1.00000
  Pr1 Pr 0.16437 0.16437 0.00000 1.00000
  Pr2 Pr 0.83563 0.83563 0.00000 1.00000
  Pb1 Pb 0.35806 0.35806 0.00000 1.00000
  Pb2 Pb 0.64194 0.64194 0.00000 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
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