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Sr2Ac2Pb3

Alexandria ALEX

Alex-ID: agm003306183 · Space group: Immm (#71)

Basic Information

Formula
Sr2Ac2Pb3
Alex-ID
agm003306183
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
276.23
ų
Cell a
5.5616
Å
Cell b
9.4656
Å
Cell c
5.7966
Å
α angle
72.14
°
β angle
90.02
°
γ angle
107.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Ac2Pb3
Sr
2.00 · 28.6%
Ac
2.00 · 28.6%
Pb
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1181
eV/atom
Formation energy
-0.4475
eV/atom
Corrected total energy
-25.8536
eV
Raw total energy
-25.8536
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0453
eV
DOS at Fermi level
4.3304
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_202_spg12

Decomposition

Ac4Pb3 Sr2Pb Sr3(AcPb2)2

Computed at

2022-02-03 23:41:17.682672

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: agm003306183).

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 agm003306183
data_agm003306183
_cell_length_a     5.56162
_cell_length_b     9.46559
_cell_length_c     5.79664
_cell_angle_alpha  72.14346
_cell_angle_beta   90.02247
_cell_angle_gamma  107.12000
_cell_volume       276.22980
_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
  Sr1 Sr 0.88144 0.76250 0.61921 1.00000
  Sr2 Sr 0.11856 0.23750 0.38079 1.00000
  Ac1 Ac 0.62814 0.25644 0.87104 1.00000
  Ac2 Ac 0.37186 0.74356 0.12896 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.74460 0.48905 0.25504 1.00000
  Pb3 Pb 0.25540 0.51095 0.74496 1.00000
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