Navigation

HEAS Data Platform · Materials Science Database

Ca3(SmPb2)2

Alexandria ALEX

Alex-ID: agm005685049 · Space group: P2_1/c (#14)

Basic Information

Formula
Ca3(SmPb2)2
Alex-ID
agm005685049
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
562.73
ų
Cell a
7.8947
Å
Cell b
8.5513
Å
Cell c
8.6998
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3(SmPb2)2
Ca
6.00 · 33.3%
Sm
4.00 · 22.2%
Pb
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0040
eV/atom
Formation energy
-0.5449
eV/atom
Corrected total energy
-70.3807
eV
Raw total energy
-70.3807
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0299
eV
DOS at Fermi level
2.6317
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_99_spg14

Decomposition

Ca2Pb Sm5Pb4 CaPb

Computed at

2023-06-26 19:46:01.186701

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: agm005685049).

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 agm005685049
data_agm005685049
_cell_length_a     7.89473
_cell_length_b     8.55130
_cell_length_c     8.69982
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00001
_cell_angle_gamma  106.64214
_cell_volume       562.72559
_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 0.50000 0.50000 1.00000
  Ca2 Ca 0.50000 0.50000 0.00000 1.00000
  Ca3 Ca 0.75267 0.24518 0.83346 1.00000
  Ca4 Ca 0.74733 0.75482 0.33346 1.00000
  Ca5 Ca 0.24733 0.75482 0.16654 1.00000
  Ca6 Ca 0.25267 0.24518 0.66654 1.00000
  Sm1 Sm 0.56502 0.18602 0.30550 1.00000
  Sm2 Sm 0.93498 0.81398 0.80550 1.00000
  Sm3 Sm 0.43498 0.81398 0.69450 1.00000
  Sm4 Sm 0.06502 0.18602 0.19450 1.00000
  Pb1 Pb 0.84336 0.08068 0.53423 1.00000
  Pb2 Pb 0.65664 0.91932 0.03423 1.00000
  Pb3 Pb 0.15664 0.91932 0.46577 1.00000
  Pb4 Pb 0.34336 0.08068 0.96577 1.00000
  Pb5 Pb 0.86800 0.48151 0.13571 1.00000
  Pb6 Pb 0.63200 0.51849 0.63571 1.00000
  Pb7 Pb 0.13200 0.51849 0.86429 1.00000
  Pb8 Pb 0.36800 0.48151 0.36429 1.00000
Get direct link