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Na2MgTe

Alexandria ALEX

Alex-ID: agm002864950 · Space group: I-42d (#122)

Basic Information

Formula
Na2MgTe
Alex-ID
agm002864950
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
234.00
ų
Cell a
4.4759
Å
Cell b
4.4759
Å
Cell c
12.1018
Å
α angle
79.34
°
β angle
79.34
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2MgTe
Na
4.00 · 50.0%
Mg
2.00 · 25.0%
Te
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4676
eV/atom
Formation energy
-0.2310
eV/atom
Corrected total energy
-16.5965
eV
Raw total energy
-16.5965
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0728
eV
DOS at Fermi level
4.1585
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

Na2Te Mg

Computed at

2016-12-31 16:49:40

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: agm002864950).

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 agm002864950
data_agm002864950
_cell_length_a     4.47587
_cell_length_b     4.47587
_cell_length_c     12.10181
_cell_angle_alpha  79.34321
_cell_angle_beta   79.34321
_cell_angle_gamma  90.00000
_cell_volume       234.00247
_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 0.63656 0.12500 0.25000 1.00000
  Na2 Na 0.11344 0.62500 0.25000 1.00000
  Na3 Na 0.37500 0.36344 0.75000 1.00000
  Na4 Na 0.87500 0.88656 0.75000 1.00000
  Mg1 Mg 0.50000 0.50000 0.00000 1.00000
  Mg2 Mg 0.25000 0.75000 0.50000 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Te2 Te 0.75000 0.25000 0.50000 1.00000
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