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Ac3(SmPb2)2

Alexandria ALEX

Alex-ID: agm005691380 · Space group: Immm (#71)

Basic Information

Formula
Ac3(SmPb2)2
Alex-ID
agm005691380
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
322.49
ų
Cell a
9.5623
Å
Cell b
9.5623
Å
Cell c
9.5623
Å
α angle
146.68
°
β angle
137.46
°
γ angle
55.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3(SmPb2)2
Ac
3.00 · 33.3%
Sm
2.00 · 22.2%
Pb
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1395
eV/atom
Formation energy
-0.4519
eV/atom
Corrected total energy
-40.6726
eV
Raw total energy
-40.6726
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0137
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_399_spg71

Decomposition

Ac2Sm3Pb4 Ac5Pb4

Computed at

2023-07-03 13:13:15.116800

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: agm005691380).

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 agm005691380
data_agm005691380
_cell_length_a     9.56229
_cell_length_b     9.56229
_cell_length_c     9.56229
_cell_angle_alpha  146.68115
_cell_angle_beta   137.46355
_cell_angle_gamma  55.07707
_cell_volume       322.48660
_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 0.62180 0.62180 0.00000 1.00000
  Ac2 Ac 0.37820 0.37820 0.00000 1.00000
  Ac3 Ac 0.00000 0.50000 0.50000 1.00000
  Sm1 Sm 0.15794 0.15794 0.00000 1.00000
  Sm2 Sm 0.84206 0.84206 0.00000 1.00000
  Pb1 Pb 0.71651 0.00000 0.71651 1.00000
  Pb2 Pb 0.24286 0.74286 0.50000 1.00000
  Pb3 Pb 0.28349 0.00000 0.28349 1.00000
  Pb4 Pb 0.75714 0.25714 0.50000 1.00000
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