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NaPmSm

Alexandria ALEX

Alex-ID: agm005659613 · Space group: C2/m (#12)

Basic Information

Formula
NaPmSm
Alex-ID
agm005659613
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
210.43
ų
Cell a
6.2685
Å
Cell b
3.6087
Å
Cell c
13.3509
Å
α angle
97.74
°
β angle
134.79
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaPmSm
Na
2.00 · 33.3%
Pm
2.00 · 33.3%
Sm
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1126
eV/atom
Formation energy
0.1117
eV/atom
Corrected total energy
-20.9164
eV
Raw total energy
-20.9164
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0113
eV
DOS at Fermi level
7.2986
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_741_spg8

Decomposition

PmSm2 Na Pm

Computed at

2023-06-19 11:40:21.136247

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: agm005659613).

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 agm005659613
data_agm005659613
_cell_length_a     6.26845
_cell_length_b     3.60875
_cell_length_c     13.35090
_cell_angle_alpha  97.74082
_cell_angle_beta   134.79194
_cell_angle_gamma  90.01343
_cell_volume       210.42518
_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 0.84721 0.74440 0.91217 1.00000
  Na2 Na 0.34704 0.24437 0.91143 1.00000
  Pm1 Pm 0.49122 0.07110 0.56406 1.00000
  Pm2 Pm 0.70225 0.91929 0.25945 1.00000
  Sm1 Sm 0.20307 0.41955 0.26001 1.00000
  Sm2 Sm 0.99042 0.57083 0.56353 1.00000
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