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Na4PmNd3Se8

Alexandria ALEX

Alex-ID: agm047631270 · Space group: R-3m (#166)

Basic Information

Formula
Na4PmNd3Se8
Alex-ID
agm047631270
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
444.47
ų
Cell a
8.5788
Å
Cell b
8.5788
Å
Cell c
8.5788
Å
α angle
59.81
°
β angle
59.81
°
γ angle
59.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4PmNd3Se8
Na
4.00 · 25.0%
Pm
1.00 · 6.3%
Nd
3.00 · 18.8%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.6822
eV/atom
Corrected total energy
-79.1831
eV
Raw total energy
-79.1831
eV

Electronic Structure

Indirect band gap
1.7840
eV
Direct band gap
1.7840
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

NaNdSe2 Na3Pm(NdSe3)2

Computed at

2024-11-10 10:47:09.741746

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: agm047631270).

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 agm047631270
data_agm047631270
_cell_length_a     8.57875
_cell_length_b     8.57875
_cell_length_c     8.57875
_cell_angle_alpha  59.80663
_cell_angle_beta   59.80663
_cell_angle_gamma  59.80663
_cell_volume       444.47439
_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 0.50000 0.50000 0.50000 1.00000
  Na2 Na 0.50000 0.00000 0.00000 1.00000
  Na3 Na 0.00000 0.00000 0.50000 1.00000
  Na4 Na 0.00000 0.50000 0.00000 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Nd2 Nd 0.50000 0.00000 0.50000 1.00000
  Nd3 Nd 0.00000 0.50000 0.50000 1.00000
  Se1 Se 0.75555 0.25312 0.75555 1.00000
  Se2 Se 0.75555 0.75555 0.25312 1.00000
  Se3 Se 0.74550 0.74550 0.74550 1.00000
  Se4 Se 0.25312 0.75555 0.75555 1.00000
  Se5 Se 0.74688 0.24445 0.24445 1.00000
  Se6 Se 0.25450 0.25450 0.25450 1.00000
  Se7 Se 0.24445 0.24445 0.74688 1.00000
  Se8 Se 0.24445 0.74688 0.24445 1.00000
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