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NaLaPaSe4

Alexandria ALEX

Alex-ID: agm090063609 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
NaLaPaSe4
Alex-ID
agm090063609
Elements
4
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
227.18
ų
Cell a
7.5366
Å
Cell b
4.2912
Å
Cell c
7.4358
Å
α angle
90.00
°
β angle
109.15
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaLaPaSe4
Na
1.00 · 14.3%
La
1.00 · 14.3%
Pa
1.00 · 14.3%
Se
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0404
eV/atom
Formation energy
-1.5665
eV/atom
Corrected total energy
-40.6730
eV
Raw total energy
-40.6729
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0188
eV
DOS at Fermi level
4.1291
Total magnetisation
1.0192
μB

Additional Information

Prototype ID

ABCD4_47_spg82

Decomposition

La2PaSe5 Na2PaSe3

Computed at

2025-05-24 17:25:55

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: agm090063609).

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 agm090063609
data_agm090063609
_cell_length_a     7.53664
_cell_length_b     4.29119
_cell_length_c     7.43585
_cell_angle_alpha  90.00000
_cell_angle_beta   109.14753
_cell_angle_gamma  90.00000
_cell_volume       227.17962
_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 0.00000 0.50000 1.00000
  La1 La 0.50000 0.00000 0.00000 1.00000
  Pa1 Pa 0.00000 0.50000 0.00000 1.00000
  Se1 Se 0.77646 0.00000 0.78183 1.00000
  Se2 Se 0.22354 0.00000 0.21817 1.00000
  Se3 Se 0.24192 0.50000 0.77268 1.00000
  Se4 Se 0.75808 0.50000 0.22732 1.00000
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