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CaAc2PbO5

Alexandria ALEX

Alex-ID: agm005146067 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
CaAc2PbO5
Alex-ID
agm005146067
Elements
4
Sites
18
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
337.66
ų
Cell a
6.6314
Å
Cell b
7.1358
Å
Cell c
7.1358
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaAc2PbO5
Ca
2.00 · 11.1%
Ac
4.00 · 22.2%
Pb
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.5002
eV/atom
Formation energy
-2.6514
eV/atom
Corrected total energy
-125.1617
eV
Raw total energy
-118.1388
eV

Electronic Structure

Indirect band gap
0.5519
eV
Direct band gap
0.5901
eV
DOS at Fermi level
-0.2840
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_267_spg127

Decomposition

CaO Ac2O3 PbO

Computed at

2023-01-17 09:15:50.466613

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: agm005146067).

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 agm005146067
data_agm005146067
_cell_length_a     6.63135
_cell_length_b     7.13577
_cell_length_c     7.13577
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       337.66324
_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 0.00000 0.50000 0.50000 1.00000
  Ca2 Ca 0.00000 0.00000 0.00000 1.00000
  Ac1 Ac 0.50000 0.67136 0.17136 1.00000
  Ac2 Ac 0.50000 0.17136 0.32864 1.00000
  Ac3 Ac 0.50000 0.82864 0.67136 1.00000
  Ac4 Ac 0.50000 0.32864 0.82864 1.00000
  Pb1 Pb 0.00000 0.00000 0.50000 1.00000
  Pb2 Pb 0.00000 0.50000 0.00000 1.00000
  O1 O 0.50000 0.50000 0.50000 1.00000
  O2 O 0.50000 0.00000 0.00000 1.00000
  O3 O 0.24966 0.16368 0.66368 1.00000
  O4 O 0.24966 0.83632 0.33632 1.00000
  O5 O 0.24966 0.33632 0.16368 1.00000
  O6 O 0.24966 0.66368 0.83632 1.00000
  O7 O 0.75034 0.16368 0.66368 1.00000
  O8 O 0.75034 0.66368 0.83632 1.00000
  O9 O 0.75034 0.83632 0.33632 1.00000
  O10 O 0.75034 0.33632 0.16368 1.00000
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