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HEAS Data Platform · Materials Science Database

Ca(SmPb)4

Alexandria ALEX

Alex-ID: agm003594880 · Space group: P4_2/n (#86)

Alexandria Database API

Basic Information

Formula
Ca(SmPb)4
Alex-ID
agm003594880
Elements
3
Sites
18
Space group
P4_2/n (#86)
Crystal system
tetragonal
Volume
656.71
ų
Cell a
6.3524
Å
Cell b
10.1675
Å
Cell c
10.1675
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(SmPb)4
Ca
2.00 · 11.1%
Sm
8.00 · 44.4%
Pb
8.00 · 44.4%

Energy & Stability

Energy above hull
0.2515
eV/atom
Formation energy
-0.3116
eV/atom
Corrected total energy
-77.0674
eV
Raw total energy
-77.0674
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0462
eV
DOS at Fermi level
14.5209
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_58_spg86

Decomposition

Ca2Pb Sm5Pb4 CaPb

Computed at

2022-04-04 16:08:15.950084

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: agm003594880).

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 agm003594880
data_agm003594880
_cell_length_a     6.35241
_cell_length_b     10.16755
_cell_length_c     10.16755
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       656.70567
_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
  Ca2 Ca 0.50000 0.50000 0.50000 1.00000
  Sm1 Sm 0.39124 0.34211 0.89808 1.00000
  Sm2 Sm 0.89124 0.60192 0.84211 1.00000
  Sm3 Sm 0.39124 0.65789 0.10192 1.00000
  Sm4 Sm 0.10876 0.15789 0.60192 1.00000
  Sm5 Sm 0.60876 0.89808 0.65789 1.00000
  Sm6 Sm 0.10876 0.84211 0.39808 1.00000
  Sm7 Sm 0.89124 0.39808 0.15789 1.00000
  Sm8 Sm 0.60876 0.10192 0.34211 1.00000
  Pb1 Pb 0.60052 0.78356 0.36723 1.00000
  Pb2 Pb 0.60052 0.21644 0.63277 1.00000
  Pb3 Pb 0.10052 0.86723 0.71644 1.00000
  Pb4 Pb 0.89948 0.28356 0.86723 1.00000
  Pb5 Pb 0.89948 0.71644 0.13277 1.00000
  Pb6 Pb 0.39948 0.36723 0.21644 1.00000
  Pb7 Pb 0.39948 0.63277 0.78356 1.00000
  Pb8 Pb 0.10052 0.13277 0.28356 1.00000
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