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Na12Ca4In

Alexandria ALEX

Alex-ID: agm099463591 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Na12Ca4In
Alex-ID
agm099463591
Elements
3
Sites
17
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
634.27
ų
Cell a
10.5229
Å
Cell b
10.5229
Å
Cell c
5.7280
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na12Ca4In
Na
12.00 · 70.6%
Ca
4.00 · 23.5%
In
1.00 · 5.9%

Energy & Stability

Energy above hull
0.1598
eV/atom
Formation energy
0.0892
eV/atom
Corrected total energy
-25.0898
eV
Raw total energy
-25.0898
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6554
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_333_spg123

Decomposition

Ca8In3 Na Ca

Computed at

2025-04-16 11:24:37

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: agm099463591).

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 agm099463591
data_agm099463591
_cell_length_a     10.52292
_cell_length_b     10.52292
_cell_length_c     5.72800
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       634.27218
_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 0.20476 0.50000 1.00000
  Na2 Na 0.00000 0.23556 0.50000 1.00000
  Na3 Na 0.50000 0.79524 0.50000 1.00000
  Na4 Na 0.00000 0.76444 0.50000 1.00000
  Na5 Na 0.20476 0.50000 0.50000 1.00000
  Na6 Na 0.79524 0.50000 0.50000 1.00000
  Na7 Na 0.23556 0.00000 0.50000 1.00000
  Na8 Na 0.76444 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
  Ca1 Ca 0.26688 0.26688 0.00000 1.00000
  Ca2 Ca 0.73312 0.26688 0.00000 1.00000
  Ca3 Ca 0.26688 0.73312 0.00000 1.00000
  Ca4 Ca 0.73312 0.73312 0.00000 1.00000
  In1 In 0.50000 0.50000 0.50000 1.00000
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