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Na12In4P

Alexandria ALEX

Alex-ID: agm099487537 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Na12In4P
Alex-ID
agm099487537
Elements
3
Sites
17
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
533.45
ų
Cell a
10.1203
Å
Cell b
10.1203
Å
Cell c
5.2084
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na12In4P
Na
12.00 · 70.6%
In
4.00 · 23.5%
P
1.00 · 5.9%

Energy & Stability

Energy above hull
0.1389
eV/atom
Formation energy
-0.0061
eV/atom
Corrected total energy
-32.4214
eV
Raw total energy
-32.4214
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2215
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_333_spg123

Decomposition

Na2In Na3P Na

Computed at

2025-04-16 11:35:42

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: agm099487537).

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 agm099487537
data_agm099487537
_cell_length_a     10.12034
_cell_length_b     10.12034
_cell_length_c     5.20839
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       533.45036
_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 0.50000 0.23668 0.50000 1.00000
  Na2 Na 0.00000 0.24574 0.50000 1.00000
  Na3 Na 0.50000 0.76332 0.50000 1.00000
  Na4 Na 0.00000 0.75426 0.50000 1.00000
  Na5 Na 0.23668 0.50000 0.50000 1.00000
  Na6 Na 0.76332 0.50000 0.50000 1.00000
  Na7 Na 0.24574 0.00000 0.50000 1.00000
  Na8 Na 0.75426 0.00000 0.50000 1.00000
  Na9 Na 0.50000 0.50000 0.00000 1.00000
  Na10 Na 0.00000 0.50000 0.00000 1.00000
  Na11 Na 0.50000 0.00000 0.00000 1.00000
  Na12 Na 0.00000 0.00000 0.00000 1.00000
  In1 In 0.23764 0.23764 0.00000 1.00000
  In2 In 0.76236 0.23764 0.00000 1.00000
  In3 In 0.23764 0.76236 0.00000 1.00000
  In4 In 0.76236 0.76236 0.00000 1.00000
  P1 P 0.50000 0.50000 0.50000 1.00000
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