Na5(AsSe3)2

Alexandria ALEX

Alex-ID: agm005654850 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula

Na5(AsSe3)2

Alex-ID

agm005654850

Elements

Sites

Space group

Pbam (#55)

Crystal system

orthorhombic

Volume

713.13

Å³

Cell a

4.7130

Cell b

11.6405

Cell c

12.9986

α angle

90.00

β angle

89.98

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na5(AsSe3)2

10.00 · 38.5%

4.00 · 15.4%

12.00 · 46.2%

Energy & Stability

Energy above hull

0.0442

eV/atom

Formation energy

-0.6891

eV/atom

Corrected total energy

-91.5922

Raw total energy

-91.5922

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

4.5795

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B5C6_69_spg55

Decomposition

Na3AsSe3 Na3AsSe4 NaAsSe2

Computed at

2023-06-20 04:26:56.301046

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: agm005654850).

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 agm005654850
data_agm005654850
_cell_length_a     4.71301
_cell_length_b     11.64051
_cell_length_c     12.99861
_cell_angle_alpha  90.00001
_cell_angle_beta   89.98495
_cell_angle_gamma  90.00000
_cell_volume       713.12764
_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 0.49972 0.30162 0.46927 1.00000
  Na2 Na 0.50028 0.69838 0.53073 1.00000
  Na3 Na 0.50028 0.80162 0.03073 1.00000
  Na4 Na 0.49972 0.19838 0.96927 1.00000
  Na5 Na 0.49991 0.53203 0.26537 1.00000
  Na6 Na 0.50009 0.46797 0.73463 1.00000
  Na7 Na 0.50009 0.03203 0.23463 1.00000
  Na8 Na 0.49991 0.96797 0.76537 1.00000
  Na9 Na 0.50000 0.50000 0.00000 1.00000
  Na10 Na 0.50000 0.00000 0.50000 1.00000
  As1 As 0.99992 0.27913 0.27094 1.00000
  As2 As 0.00008 0.72087 0.72906 1.00000
  As3 As 0.00008 0.77913 0.22906 1.00000
  As4 As 0.99992 0.22087 0.77094 1.00000
  Se1 Se 0.99997 0.11444 0.38726 1.00000
  Se2 Se 0.00003 0.88556 0.61274 1.00000
  Se3 Se 0.00003 0.61444 0.11274 1.00000
  Se4 Se 0.99997 0.38556 0.88726 1.00000
  Se5 Se 0.49990 0.28400 0.18742 1.00000
  Se6 Se 0.50010 0.71600 0.81258 1.00000
  Se7 Se 0.50010 0.78400 0.31258 1.00000
  Se8 Se 0.49990 0.21600 0.68742 1.00000
  Se9 Se 0.99979 0.43731 0.39072 1.00000
  Se10 Se 0.00021 0.56269 0.60928 1.00000
  Se11 Se 0.00021 0.93731 0.10928 1.00000
  Se12 Se 0.99979 0.06269 0.89072 1.00000

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