Navigation

HEAS Data Platform · Materials Science Database

Ac2Pr4Pb3O2

Alexandria ALEX

Alex-ID: agm004489720 · Space group: I4/mmm (#139)

Basic Information

Formula
Ac2Pr4Pb3O2
Alex-ID
agm004489720
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
333.29
ų
Cell a
4.9634
Å
Cell b
4.9634
Å
Cell c
13.9767
Å
α angle
100.23
°
β angle
100.23
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Pr4Pb3O2
Ac
2.00 · 18.2%
Pr
4.00 · 36.4%
Pb
3.00 · 27.3%
O
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0214
eV/atom
Formation energy
-1.5001
eV/atom
Corrected total energy
-64.8956
eV
Raw total energy
-63.4910
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0191
eV
DOS at Fermi level
4.9326
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D4_39_spg139

Decomposition

Ac2Pr3Pb4 Ac5Pb3O Pr5Pb3 Ac2O3

Computed at

2022-06-18 05:41:27.777634

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: agm004489720).

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 agm004489720
data_agm004489720
_cell_length_a     4.96345
_cell_length_b     4.96345
_cell_length_c     13.97667
_cell_angle_alpha  100.22778
_cell_angle_beta   100.22778
_cell_angle_gamma  90.00000
_cell_volume       333.29401
_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 0.30727 0.30727 0.61454 1.00000
  Ac2 Ac 0.69273 0.69273 0.38546 1.00000
  Pr1 Pr 0.41967 0.91967 0.83935 1.00000
  Pr2 Pr 0.91967 0.41967 0.83935 1.00000
  Pr3 Pr 0.08033 0.58033 0.16065 1.00000
  Pr4 Pr 0.58033 0.08033 0.16065 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.17371 0.17371 0.34741 1.00000
  Pb3 Pb 0.82629 0.82629 0.65259 1.00000
  O1 O 0.40113 0.40113 0.80227 1.00000
  O2 O 0.59887 0.59887 0.19773 1.00000
Get direct link