Ca(SmPb4)3

Alexandria ALEX

Alex-ID: agm043658828 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula

Ca(SmPb4)3

Alex-ID

agm043658828

Elements

Sites

Space group

P4/mmm (#123)

Crystal system

tetragonal

Volume

475.20

Å³

Cell a

4.9026

Cell b

4.9026

Cell c

19.7705

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ca(SmPb4)3

1.00 · 6.3%

3.00 · 18.8%

12.00 · 75.0%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-0.3407

eV/atom

Corrected total energy

-66.1232

Raw total energy

-66.1232

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

7.1437

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C12_5_spg123

Decomposition

Ca(SmPb4)3

Computed at

2024-11-14 06:31:05.643243

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: agm043658828).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm043658828
data_agm043658828
_cell_length_a     4.90264
_cell_length_b     4.90264
_cell_length_c     19.77054
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       475.20255
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.00000 0.00000 0.25273 1.00000
  Sm2 Sm 0.00000 0.00000 0.50000 1.00000
  Sm3 Sm 0.00000 0.00000 0.74727 1.00000
  Pb1 Pb 0.50000 0.50000 0.00000 1.00000
  Pb2 Pb 0.50000 0.50000 0.25044 1.00000
  Pb3 Pb 0.50000 0.50000 0.50000 1.00000
  Pb4 Pb 0.50000 0.50000 0.74956 1.00000
  Pb5 Pb 0.50000 0.00000 0.12545 1.00000
  Pb6 Pb 0.50000 0.00000 0.37594 1.00000
  Pb7 Pb 0.50000 0.00000 0.62406 1.00000
  Pb8 Pb 0.50000 0.00000 0.87455 1.00000
  Pb9 Pb 0.00000 0.50000 0.12545 1.00000
  Pb10 Pb 0.00000 0.50000 0.37594 1.00000
  Pb11 Pb 0.00000 0.50000 0.62406 1.00000
  Pb12 Pb 0.00000 0.50000 0.87455 1.00000

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