Na5(AlSe3)2

Alexandria ALEX

Alex-ID: agm005673282 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

Na5(AlSe3)2

Alex-ID

agm005673282

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

710.99

Å³

Cell a

7.4059

Cell b

7.4059

Cell c

15.3389

α angle

74.61

β angle

74.61

γ angle

62.77

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na5(AlSe3)2

10.00 · 38.5%

4.00 · 15.4%

12.00 · 46.2%

Energy & Stability

Energy above hull

0.0507

eV/atom

Formation energy

-0.9885

eV/atom

Corrected total energy

-95.7603

Raw total energy

-95.7603

Electronic Structure

Indirect band gap

0.2953

Direct band gap

0.3295

DOS at Fermi level

2.2919

Total magnetisation

2.0916

μB

Additional Information

Prototype ID

A2B5C6_4_spg15

Decomposition

NaAlSe2 Na3AlSe3 Se

Computed at

2023-06-20 04:48:51.053880

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: agm005673282).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005673282
data_agm005673282
_cell_length_a     7.40594
_cell_length_b     7.40594
_cell_length_c     15.33888
_cell_angle_alpha  74.61179
_cell_angle_beta   74.61179
_cell_angle_gamma  62.76629
_cell_volume       710.99059
_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 0.71493 0.22265 0.99952 1.00000
  Na2 Na 0.77735 0.28507 0.50048 1.00000
  Na3 Na 0.28507 0.77735 0.00048 1.00000
  Na4 Na 0.22265 0.71493 0.49952 1.00000
  Na5 Na 0.66061 0.00341 0.74548 1.00000
  Na6 Na 0.99659 0.33939 0.75452 1.00000
  Na7 Na 0.33939 0.99659 0.25452 1.00000
  Na8 Na 0.00341 0.66061 0.24548 1.00000
  Na9 Na 0.35161 0.64839 0.75000 1.00000
  Na10 Na 0.64839 0.35161 0.25000 1.00000
  Al1 Al 0.35392 0.11145 0.57705 1.00000
  Al2 Al 0.88855 0.64608 0.92295 1.00000
  Al3 Al 0.64608 0.88855 0.42295 1.00000
  Al4 Al 0.11145 0.35392 0.07705 1.00000
  Se1 Se 0.06017 0.03098 0.63870 1.00000
  Se2 Se 0.96902 0.93983 0.86130 1.00000
  Se3 Se 0.93983 0.96902 0.36130 1.00000
  Se4 Se 0.03098 0.06017 0.13870 1.00000
  Se5 Se 0.37627 0.35713 0.64020 1.00000
  Se6 Se 0.64287 0.62373 0.85980 1.00000
  Se7 Se 0.62373 0.64287 0.35980 1.00000
  Se8 Se 0.35713 0.37627 0.14020 1.00000
  Se9 Se 0.66777 0.79110 0.58490 1.00000
  Se10 Se 0.20890 0.33223 0.91510 1.00000
  Se11 Se 0.33223 0.20890 0.41510 1.00000
  Se12 Se 0.79110 0.66777 0.08490 1.00000

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