Navigation

HEAS Data Platform · Materials Science Database

AcSmPbO2

Alexandria ALEX

Alex-ID: agm040490884 · Space group: I4mm (#107)

Basic Information

Formula
AcSmPbO2
Alex-ID
agm040490884
Elements
4
Sites
5
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
122.62
ų
Cell a
4.0533
Å
Cell b
4.0533
Å
Cell c
7.9923
Å
α angle
75.35
°
β angle
104.65
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcSmPbO2
Ac
1.00 · 20.0%
Sm
1.00 · 20.0%
Pb
1.00 · 20.0%
O
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0139
eV/atom
Formation energy
-2.7331
eV/atom
Corrected total energy
-36.1224
eV
Raw total energy
-34.7178
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
1.9172
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_158_spg1

Decomposition

Ac2PbO2 Sm2PbO2

Computed at

2025-04-15 20:40:40

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: agm040490884).

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 agm040490884
data_agm040490884
_cell_length_a     4.05334
_cell_length_b     4.05334
_cell_length_c     7.99229
_cell_angle_alpha  75.35139
_cell_angle_beta   104.64861
_cell_angle_gamma  90.00000
_cell_volume       122.62491
_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 0.83546 0.16454 0.67127 1.00000
  Sm1 Sm 0.17046 0.82954 0.34011 1.00000
  Pb1 Pb 0.50483 0.49517 0.01075 1.00000
  O1 O 0.74465 0.75541 0.48901 1.00000
  O2 O 0.24459 0.25535 0.48901 1.00000
Get direct link