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Ca2Pm4Pb3O2

Alexandria ALEX

Alex-ID: agm004489660 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ca2Pm4Pb3O2
Alex-ID
agm004489660
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
304.32
ų
Cell a
4.8795
Å
Cell b
4.8795
Å
Cell c
13.2389
Å
α angle
100.62
°
β angle
100.62
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Pm4Pb3O2
Ca
2.00 · 18.2%
Pm
4.00 · 36.4%
Pb
3.00 · 27.3%
O
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0687
eV/atom
Formation energy
-1.5078
eV/atom
Corrected total energy
-60.6334
eV
Raw total energy
-59.2288
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0641
eV
DOS at Fermi level
3.0571
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D4_0_spg139

Decomposition

Ca3PbO Pm4Pb3 Pm2O3

Computed at

2022-06-18 04:45:29.819963

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: agm004489660).

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 agm004489660
data_agm004489660
_cell_length_a     4.87952
_cell_length_b     4.87952
_cell_length_c     13.23886
_cell_angle_alpha  100.61961
_cell_angle_beta   100.61961
_cell_angle_gamma  90.00000
_cell_volume       304.31990
_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 0.30401 0.30401 0.60802 1.00000
  Ca2 Ca 0.69599 0.69599 0.39198 1.00000
  Pm1 Pm 0.41271 0.91271 0.82543 1.00000
  Pm2 Pm 0.91271 0.41271 0.82543 1.00000
  Pm3 Pm 0.08729 0.58729 0.17457 1.00000
  Pm4 Pm 0.58729 0.08729 0.17457 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.17558 0.17558 0.35116 1.00000
  Pb3 Pb 0.82442 0.82442 0.64884 1.00000
  O1 O 0.40053 0.40053 0.80106 1.00000
  O2 O 0.59947 0.59947 0.19894 1.00000
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