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Na2MgTe2

Alexandria ALEX

Alex-ID: agm003397752 · Space group: Ibam (#72)

Basic Information

Formula
Na2MgTe2
Alex-ID
agm003397752
Elements
3
Sites
10
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
318.37
ų
Cell a
6.7510
Å
Cell b
7.5791
Å
Cell c
8.0294
Å
α angle
118.16
°
β angle
114.86
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2MgTe2
Na
4.00 · 40.0%
Mg
2.00 · 20.0%
Te
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0152
eV/atom
Formation energy
-0.9030
eV/atom
Corrected total energy
-30.0625
eV
Raw total energy
-30.0625
eV

Electronic Structure

Indirect band gap
2.0196
eV
Direct band gap
2.0196
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_30_spg72

Decomposition

Na14Mg2Te9 Na2Mg2Te3

Computed at

2022-02-11 05:02:24.772500

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: agm003397752).

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 agm003397752
data_agm003397752
_cell_length_a     6.75101
_cell_length_b     7.57914
_cell_length_c     8.02935
_cell_angle_alpha  118.16190
_cell_angle_beta   114.85957
_cell_angle_gamma  90.00000
_cell_volume       318.36975
_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 0.86494 0.72114 0.72989 1.00000
  Na2 Na 0.13506 0.27886 0.27011 1.00000
  Na3 Na 0.63506 0.99125 0.27011 1.00000
  Na4 Na 0.36494 0.00875 0.72989 1.00000
  Mg1 Mg 0.75000 0.50000 0.00000 1.00000
  Mg2 Mg 0.25000 0.50000 0.00000 1.00000
  Te1 Te 0.38224 0.60813 0.76448 1.00000
  Te2 Te 0.61776 0.39187 0.23552 1.00000
  Te3 Te 0.11776 0.84365 0.23552 1.00000
  Te4 Te 0.88224 0.15635 0.76448 1.00000
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