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Na2InTc

Alexandria ALEX

Alex-ID: agm002862385 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
Na2InTc
Alex-ID
agm002862385
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
197.60
ų
Cell a
8.4219
Å
Cell b
8.4219
Å
Cell c
6.5746
Å
α angle
50.17
°
β angle
50.17
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2InTc
Na
4.00 · 50.0%
Tc
2.00 · 25.0%
In
2.00 · 25.0%

Energy & Stability

Energy above hull
0.9533
eV/atom
Formation energy
0.8830
eV/atom
Corrected total energy
-24.4837
eV
Raw total energy
-24.4837
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5757
Total magnetisation
4.8432
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Na2In Tc

Computed at

2016-12-31 04:58:09

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: agm002862385).

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 agm002862385
data_agm002862385
_cell_length_a     8.42191
_cell_length_b     8.42191
_cell_length_c     6.57463
_cell_angle_alpha  50.17197
_cell_angle_beta   50.17197
_cell_angle_gamma  90.00000
_cell_volume       197.60282
_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 0.61679 0.12500 0.25000 1.00000
  Na2 Na 0.13321 0.62500 0.25000 1.00000
  Na3 Na 0.37500 0.38321 0.75000 1.00000
  Na4 Na 0.87500 0.86679 0.75000 1.00000
  Tc1 Tc 0.50000 0.50000 0.00000 1.00000
  Tc2 Tc 0.25000 0.75000 0.50000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.75000 0.25000 0.50000 1.00000
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