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Na8PrSb4

Alexandria ALEX

Alex-ID: agm097675360 · Space group: Pm (#6)

Basic Information

Formula
Na8PrSb4
Alex-ID
agm097675360
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
417.69
ų
Cell a
5.2908
Å
Cell b
8.9365
Å
Cell c
10.4763
Å
α angle
122.51
°
β angle
89.94
°
γ angle
90.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na8PrSb4
Na
8.00 · 61.5%
Pr
1.00 · 7.7%
Sb
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1094
eV/atom
Formation energy
-0.4325
eV/atom
Corrected total energy
-37.4477
eV
Raw total energy
-37.4477
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0183
eV
DOS at Fermi level
5.8651
Total magnetisation
0.5481
μB

Additional Information

Prototype ID

AB4C8_1240_spg6

Decomposition

Na3Sb NaPrSb3 PrSb

Computed at

2025-06-17 00:09:14

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: agm097675360).

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 agm097675360
data_agm097675360
_cell_length_a     5.29084
_cell_length_b     8.93648
_cell_length_c     10.47628
_cell_angle_alpha  122.51411
_cell_angle_beta   89.94316
_cell_angle_gamma  90.05558
_cell_volume       417.69446
_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 0.76928 0.30933 0.40252 1.00000
  Na2 Na 0.76990 0.23186 0.90536 1.00000
  Na3 Na 0.76895 0.74050 0.18245 1.00000
  Na4 Na 0.76936 0.48218 0.76164 1.00000
  Na5 Na 0.26957 0.31267 0.17631 1.00000
  Na6 Na 0.26961 0.23866 0.69010 1.00000
  Na7 Na 0.26950 0.02927 0.32193 1.00000
  Na8 Na 0.26762 0.77956 0.47616 1.00000
  Pr1 Pr 0.26939 0.79181 0.90468 1.00000
  Sb1 Sb 0.76942 0.01301 0.05780 1.00000
  Sb2 Sb 0.76906 0.03430 0.53407 1.00000
  Sb3 Sb 0.26910 0.54294 0.02784 1.00000
  Sb4 Sb 0.26923 0.49390 0.55914 1.00000
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