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NaInAs

Alexandria ALEX

Alex-ID: agm005672805 · Space group: Imm2 (#44)

Alexandria Database API

Basic Information

Formula
NaInAs
Alex-ID
agm005672805
Elements
3
Sites
6
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
159.73
ų
Cell a
4.2961
Å
Cell b
6.5126
Å
Cell c
6.5131
Å
α angle
93.06
°
β angle
70.75
°
γ angle
70.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaInAs
Na
2.00 · 33.3%
In
2.00 · 33.3%
As
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0616
eV/atom
Formation energy
-0.2810
eV/atom
Corrected total energy
-19.1624
eV
Raw total energy
-19.1624
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3216
eV
DOS at Fermi level
0.5635
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_46_spg71

Decomposition

Na3InAs2 InAs In

Computed at

2023-06-19 10:44:50.756781

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: agm005672805).

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 agm005672805
data_agm005672805
_cell_length_a     4.29609
_cell_length_b     6.51258
_cell_length_c     6.51308
_cell_angle_alpha  93.06423
_cell_angle_beta   70.74560
_cell_angle_gamma  70.76993
_cell_volume       159.72793
_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 0.08798 0.83660 0.18165 1.00000
  Na2 Na 0.24180 0.18030 0.52469 1.00000
  In1 In 0.87246 0.70892 0.74148 1.00000
  In2 In 0.87274 0.39637 0.05404 1.00000
  As1 As 0.53000 0.66562 0.46941 1.00000
  As2 As 0.53015 0.12438 0.01043 1.00000
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