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Sr3(AcPb2)2

Alexandria ALEX

Alex-ID: agm005684965 · Space group: P2_1/c (#14)

Basic Information

Formula
Sr3(AcPb2)2
Alex-ID
agm005684965
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
672.71
ų
Cell a
8.4770
Å
Cell b
9.0591
Å
Cell c
9.1340
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3(AcPb2)2
Sr
6.00 · 33.3%
Ac
4.00 · 22.2%
Pb
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5720
eV/atom
Corrected total energy
-66.5339
eV
Raw total energy
-66.5339
eV

Electronic Structure

Indirect band gap
0.2438
eV
Direct band gap
0.2438
eV
DOS at Fermi level
0.4990
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1306_spg14

Decomposition

Sr3(AcPb2)2

Computed at

2023-06-29 00:40:28.728024

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: agm005684965).

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 agm005684965
data_agm005684965
_cell_length_a     8.47697
_cell_length_b     9.05912
_cell_length_c     9.13403
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.45429
_cell_volume       672.71090
_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 0.00000 0.50000 0.50000 1.00000
  Sr2 Sr 0.50000 0.50000 0.00000 1.00000
  Sr3 Sr 0.75200 0.24434 0.82946 1.00000
  Sr4 Sr 0.74800 0.75566 0.32946 1.00000
  Sr5 Sr 0.24800 0.75566 0.17054 1.00000
  Sr6 Sr 0.25200 0.24434 0.67054 1.00000
  Ac1 Ac 0.57278 0.19233 0.30950 1.00000
  Ac2 Ac 0.92722 0.80767 0.80950 1.00000
  Ac3 Ac 0.42722 0.80767 0.69050 1.00000
  Ac4 Ac 0.07278 0.19233 0.19050 1.00000
  Pb1 Pb 0.85543 0.07996 0.53295 1.00000
  Pb2 Pb 0.64457 0.92004 0.03295 1.00000
  Pb3 Pb 0.14457 0.92004 0.46705 1.00000
  Pb4 Pb 0.35543 0.07996 0.96705 1.00000
  Pb5 Pb 0.87230 0.48710 0.12749 1.00000
  Pb6 Pb 0.62770 0.51290 0.62749 1.00000
  Pb7 Pb 0.12770 0.51290 0.87251 1.00000
  Pb8 Pb 0.37230 0.48710 0.37251 1.00000
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