Navigation

HEAS Data Platform · Materials Science Database

NaPm9Sc2

Alexandria ALEX

Alex-ID: agm101636201 · Space group: P6/mmm (#191)

Basic Information

Formula
NaPm9Sc2
Alex-ID
agm101636201
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
399.28
ų
Cell a
11.4126
Å
Cell b
11.4126
Å
Cell c
3.5391
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaPm9Sc2
Na
1.00 · 8.3%
Pm
9.00 · 75.0%
Sc
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0667
eV/atom
Formation energy
0.0667
eV/atom
Corrected total energy
-55.9378
eV
Raw total energy
-55.9378
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
15.6872
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_576_spg1

Decomposition

Na Pm Sc

Computed at

2025-05-20 09:05:50

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: agm101636201).

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 agm101636201
data_agm101636201
_cell_length_a     11.41265
_cell_length_b     11.41265
_cell_length_c     3.53913
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.98226
_cell_volume       399.28025
_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
  Pm1 Pm 0.68280 0.31720 0.00000 1.00000
  Pm2 Pm 0.50000 0.00000 0.50000 1.00000
  Pm3 Pm 0.00000 0.00000 0.50000 1.00000
  Pm4 Pm 0.68294 0.86584 0.00000 1.00000
  Pm5 Pm 0.31720 0.68280 0.00000 1.00000
  Pm6 Pm 0.86584 0.68294 0.00000 1.00000
  Pm7 Pm 0.31706 0.13416 0.00000 1.00000
  Pm8 Pm 0.00000 0.50000 0.50000 1.00000
  Pm9 Pm 0.13416 0.31706 0.00000 1.00000
  Sc1 Sc 0.83329 0.16671 0.50000 1.00000
  Sc2 Sc 0.16671 0.83329 0.50000 1.00000
Get direct link