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Na2CaIn9

Alexandria ALEX

Alex-ID: agm005874101 · Space group: P4/mmm (#123)

Basic Information

Formula
Na2CaIn9
Alex-ID
agm005874101
Elements
3
Sites
12
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
317.94
ų
Cell a
4.7303
Å
Cell b
4.7303
Å
Cell c
14.2094
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2CaIn9
Na
2.00 · 16.7%
Ca
1.00 · 8.3%
In
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0295
eV/atom
Formation energy
-0.1255
eV/atom
Corrected total energy
-31.0727
eV
Raw total energy
-31.0727
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0817
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_10_spg123

Decomposition

NaIn2 CaIn2 In

Computed at

2023-07-24 11:37:32.708840

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: agm005874101).

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 agm005874101
data_agm005874101
_cell_length_a     4.73029
_cell_length_b     4.73029
_cell_length_c     14.20939
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       317.94470
_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 0.00000 0.00000 0.33298 1.00000
  Na2 Na 0.00000 0.00000 0.66702 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  In1 In 0.50000 0.50000 0.00000 1.00000
  In2 In 0.50000 0.50000 0.32936 1.00000
  In3 In 0.50000 0.50000 0.67064 1.00000
  In4 In 0.50000 0.00000 0.16860 1.00000
  In5 In 0.50000 0.00000 0.50000 1.00000
  In6 In 0.50000 0.00000 0.83140 1.00000
  In7 In 0.00000 0.50000 0.16860 1.00000
  In8 In 0.00000 0.50000 0.50000 1.00000
  In9 In 0.00000 0.50000 0.83140 1.00000
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