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Na4Pm3NdSe8

Alexandria ALEX

Alex-ID: agm045688147 · Space group: R-3m (#166)

Basic Information

Formula
Na4Pm3NdSe8
Alex-ID
agm045688147
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
441.31
ų
Cell a
8.5692
Å
Cell b
8.5692
Å
Cell c
8.5692
Å
α angle
59.64
°
β angle
59.64
°
γ angle
59.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4Pm3NdSe8
Na
4.00 · 25.0%
Pm
3.00 · 18.8%
Nd
1.00 · 6.3%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0001
eV/atom
Formation energy
-1.6871
eV/atom
Corrected total energy
-79.2182
eV
Raw total energy
-79.2182
eV

Electronic Structure

Indirect band gap
1.7858
eV
Direct band gap
1.7858
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_132_spg166

Decomposition

Na3Pm2NdSe6 NaPmSe2

Computed at

2024-11-15 09:06:33.732862

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: agm045688147).

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 agm045688147
data_agm045688147
_cell_length_a     8.56916
_cell_length_b     8.56916
_cell_length_c     8.56916
_cell_angle_alpha  59.64091
_cell_angle_beta   59.64091
_cell_angle_gamma  59.64091
_cell_volume       441.30777
_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
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Na2 Na 0.00000 0.50000 0.50000 1.00000
  Na3 Na 0.50000 0.00000 0.50000 1.00000
  Na4 Na 0.50000 0.50000 0.00000 1.00000
  Pm1 Pm 0.00000 0.50000 0.00000 1.00000
  Pm2 Pm 0.00000 0.00000 0.50000 1.00000
  Pm3 Pm 0.50000 0.00000 0.00000 1.00000
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.74587 0.74587 0.24363 1.00000
  Se2 Se 0.74587 0.24363 0.74587 1.00000
  Se3 Se 0.75514 0.75514 0.75514 1.00000
  Se4 Se 0.24363 0.74587 0.74587 1.00000
  Se5 Se 0.75637 0.25413 0.25413 1.00000
  Se6 Se 0.24486 0.24486 0.24486 1.00000
  Se7 Se 0.25413 0.75637 0.25413 1.00000
  Se8 Se 0.25413 0.25413 0.75637 1.00000
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