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Ac2Ce(PbO)2

Alexandria ALEX

Alex-ID: agm004540751 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ac2Ce(PbO)2
Alex-ID
agm004540751
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
184.16
ų
Cell a
4.6105
Å
Cell b
4.6105
Å
Cell c
9.2566
Å
α angle
104.42
°
β angle
104.42
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Ce(PbO)2
Ac
2.00 · 28.6%
Ce
1.00 · 14.3%
Pb
2.00 · 28.6%
O
2.00 · 28.6%

Energy & Stability

Energy above hull
0.3068
eV/atom
Formation energy
-1.8090
eV/atom
Corrected total energy
-44.1469
eV
Raw total energy
-42.7423
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0525
Total magnetisation
0.4315
μB

Additional Information

Prototype ID

AB2C2D2_132_spg139

Decomposition

Ac3Pb4 AcCePbO2 Ac5Pb4

Computed at

2022-06-22 23:05:43.045159

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: agm004540751).

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 agm004540751
data_agm004540751
_cell_length_a     4.61054
_cell_length_b     4.61054
_cell_length_c     9.25656
_cell_angle_alpha  104.42082
_cell_angle_beta   104.42082
_cell_angle_gamma  90.00000
_cell_volume       184.15988
_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 0.38760 0.38761 0.77521 1.00000
  Ac2 Ac 0.61240 0.61239 0.22479 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.19565 0.19565 0.39129 1.00000
  Pb2 Pb 0.80435 0.80435 0.60871 1.00000
  O1 O 0.00000 0.50000 0.00000 1.00000
  O2 O 0.50000 0.00000 0.00000 1.00000
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