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Na2MgInTe4

Alexandria ALEX

Alex-ID: agm004762736 · Space group: I-42m (#121)

Basic Information

Formula
Na2MgInTe4
Alex-ID
agm004762736
Elements
4
Sites
8
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
243.49
ų
Cell a
7.5048
Å
Cell b
6.8209
Å
Cell c
6.8209
Å
α angle
72.38
°
β angle
56.62
°
γ angle
56.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2MgInTe4
Na
2.00 · 25.0%
Mg
1.00 · 12.5%
In
1.00 · 12.5%
Te
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1005
eV/atom
Formation energy
-0.5957
eV/atom
Corrected total energy
-24.3344
eV
Raw total energy
-24.3344
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7258
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_11_spg121

Decomposition

Na5(InTe3)2 NaTe3 NaInTe2 MgTe

Computed at

2022-07-17 06:17:27.269742

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: agm004762736).

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 agm004762736
data_agm004762736
_cell_length_a     7.50477
_cell_length_b     6.82095
_cell_length_c     6.82095
_cell_angle_alpha  72.38379
_cell_angle_beta   56.62429
_cell_angle_gamma  56.62429
_cell_volume       243.49195
_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 0.50000 0.50000 1.00000
  Na2 Na 0.50000 0.50000 0.50000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  In1 In 0.50000 0.00000 0.00000 1.00000
  Te1 Te 0.06384 0.37687 1.00000 1.00000
  Te2 Te 0.93616 0.00000 0.62313 1.00000
  Te3 Te 0.55929 1.00000 0.37687 1.00000
  Te4 Te 0.44071 0.62313 0.00000 1.00000
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