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NaSm2PaSe5

Alexandria ALEX

Alex-ID: agm005178238 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
NaSm2PaSe5
Alex-ID
agm005178238
Elements
4
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
281.93
ų
Cell a
5.2923
Å
Cell b
7.3935
Å
Cell c
8.5195
Å
α angle
115.72
°
β angle
108.10
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaSm2PaSe5
Na
1.00 · 11.1%
Sm
2.00 · 22.2%
Pa
1.00 · 11.1%
Se
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2545
eV/atom
Formation energy
-1.3958
eV/atom
Corrected total energy
-50.2796
eV
Raw total energy
-50.2796
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
6.0615
Total magnetisation
0.7119
μB

Additional Information

Prototype ID

ABC2D5_40_spg71

Decomposition

Pa2Se3 NaSmSe2 Sm2Se3

Computed at

2023-01-16 12:02:50.026842

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: agm005178238).

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 agm005178238
data_agm005178238
_cell_length_a     5.29229
_cell_length_b     7.39355
_cell_length_c     8.51947
_cell_angle_alpha  115.71663
_cell_angle_beta   108.09539
_cell_angle_gamma  90.00000
_cell_volume       281.92632
_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 0.50000 0.00000 1.00000
  Sm1 Sm 0.20102 0.20102 0.40203 1.00000
  Sm2 Sm 0.79898 0.79898 0.59797 1.00000
  Pa1 Pa 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.65033 0.90699 0.30066 1.00000
  Se2 Se 0.34967 0.09301 0.69934 1.00000
  Se3 Se 0.34967 0.60634 0.69934 1.00000
  Se4 Se 0.65033 0.39366 0.30066 1.00000
  Se5 Se 0.00000 0.00000 0.00000 1.00000
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