NdSm(PbSe2)3

Alexandria ALEX

Alex-ID: agm071551574 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula

NdSm(PbSe2)3

Alex-ID

agm071551574

Elements

Sites

Space group

P4_332 (#212)

Crystal system

cubic

Volume

1,786.94

Å³

Cell a

12.1349

Cell b

12.1349

Cell c

12.1349

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

NdSm(PbSe2)3

4.00 · 9.1%

12.00 · 27.3%

24.00 · 54.5%

Energy & Stability

Energy above hull

0.0795

eV/atom

Formation energy

-1.0916

eV/atom

Corrected total energy

-214.2889

Raw total energy

-214.2889

Electronic Structure

Indirect band gap

2.2836

Direct band gap

2.3064

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

ABC3D6_159_spg212

Decomposition

NdSmSe3 PbSe

Computed at

2024-09-10 12:27:30.305830

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: agm071551574).

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 agm071551574
data_agm071551574
_cell_length_a     12.13491
_cell_length_b     12.13491
_cell_length_c     12.13491
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1786.93669
_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
  Nd1 Nd 0.62500 0.62500 0.62500 1.00000
  Nd2 Nd 0.87500 0.37500 0.12500 1.00000
  Nd3 Nd 0.37500 0.12500 0.87500 1.00000
  Nd4 Nd 0.12500 0.87500 0.37500 1.00000
  Sm1 Sm 0.12500 0.12500 0.12500 1.00000
  Sm2 Sm 0.37500 0.87500 0.62500 1.00000
  Sm3 Sm 0.87500 0.62500 0.37500 1.00000
  Sm4 Sm 0.62500 0.37500 0.87500 1.00000
  Pb1 Pb 0.12500 0.63711 0.61289 1.00000
  Pb2 Pb 0.37500 0.36289 0.11289 1.00000
  Pb3 Pb 0.87500 0.13711 0.88711 1.00000
  Pb4 Pb 0.62500 0.86289 0.38711 1.00000
  Pb5 Pb 0.61289 0.12500 0.63711 1.00000
  Pb6 Pb 0.11289 0.37500 0.36289 1.00000
  Pb7 Pb 0.88711 0.87500 0.13711 1.00000
  Pb8 Pb 0.38711 0.62500 0.86289 1.00000
  Pb9 Pb 0.63711 0.61289 0.12500 1.00000
  Pb10 Pb 0.36289 0.11289 0.37500 1.00000
  Pb11 Pb 0.13711 0.88711 0.87500 1.00000
  Pb12 Pb 0.86289 0.38711 0.62500 1.00000
  Se1 Se 0.13124 0.86874 0.61924 1.00000
  Se2 Se 0.36876 0.13126 0.11924 1.00000
  Se3 Se 0.86876 0.36874 0.88076 1.00000
  Se4 Se 0.63124 0.63126 0.38076 1.00000
  Se5 Se 0.61924 0.13124 0.86874 1.00000
  Se6 Se 0.11924 0.36876 0.13126 1.00000
  Se7 Se 0.88076 0.86876 0.36874 1.00000
  Se8 Se 0.38076 0.63124 0.63126 1.00000
  Se9 Se 0.86874 0.61924 0.13124 1.00000
  Se10 Se 0.13126 0.11924 0.36876 1.00000
  Se11 Se 0.36874 0.88076 0.86876 1.00000
  Se12 Se 0.63126 0.38076 0.63124 1.00000
  Se13 Se 0.11874 0.88124 0.13076 1.00000
  Se14 Se 0.38126 0.11876 0.63076 1.00000
  Se15 Se 0.61874 0.61876 0.86924 1.00000
  Se16 Se 0.88126 0.38124 0.36924 1.00000
  Se17 Se 0.38124 0.36924 0.88126 1.00000
  Se18 Se 0.61876 0.86924 0.61874 1.00000
  Se19 Se 0.11876 0.63076 0.38126 1.00000
  Se20 Se 0.88124 0.13076 0.11874 1.00000
  Se21 Se 0.86924 0.61874 0.61876 1.00000
  Se22 Se 0.36924 0.88126 0.38124 1.00000
  Se23 Se 0.13076 0.11874 0.88124 1.00000
  Se24 Se 0.63076 0.38126 0.11876 1.00000

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