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Na2SbAs

Alexandria ALEX

Alex-ID: agm005729366 · Space group: Pmmn (#59)

Basic Information

Formula
Na2SbAs
Alex-ID
agm005729366
Elements
3
Sites
8
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
219.28
ų
Cell a
3.9052
Å
Cell b
5.9243
Å
Cell c
9.4781
Å
α angle
90.00
°
β angle
90.00
°
γ angle
89.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2SbAs
Na
4.00 · 50.0%
Sb
2.00 · 25.0%
As
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0347
eV/atom
Formation energy
-0.3253
eV/atom
Corrected total energy
-25.4224
eV
Raw total energy
-25.4224
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0865
eV
DOS at Fermi level
2.5646
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7855_spg59

Decomposition

NaSb NaAs

Computed at

2023-07-12 06:50:04.515512

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: agm005729366).

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 agm005729366
data_agm005729366
_cell_length_a     3.90516
_cell_length_b     5.92435
_cell_length_c     9.47807
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.93735
_cell_volume       219.27998
_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 0.24915 0.73993 0.03742 1.00000
  Na2 Na 0.75085 0.26007 0.96258 1.00000
  Na3 Na 0.75085 0.26007 0.53742 1.00000
  Na4 Na 0.24915 0.73993 0.46258 1.00000
  Sb1 Sb 0.25076 0.18230 0.25000 1.00000
  Sb2 Sb 0.74924 0.81770 0.75000 1.00000
  As1 As 0.75016 0.50076 0.25000 1.00000
  As2 As 0.24984 0.49924 0.75000 1.00000
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