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Na(MnTe2)2

Alexandria ALEX

Alex-ID: agm015479418 · Space group: P2/m (#10)

Basic Information

Formula
Na(MnTe2)2
Alex-ID
agm015479418
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
207.96
ų
Cell a
6.7450
Å
Cell b
3.9190
Å
Cell c
8.1880
Å
α angle
90.00
°
β angle
106.09
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(MnTe2)2
Na
1.00 · 14.3%
Mn
2.00 · 28.6%
Te
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0226
eV/atom
Formation energy
-0.3423
eV/atom
Corrected total energy
-34.6213
eV
Raw total energy
-34.6213
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0100
eV
DOS at Fermi level
3.2142
Total magnetisation
7.0751
μB

Additional Information

Prototype ID

AB2C4_414_spg12

Decomposition

Na6MnTe4 MnTe2 Mn

Computed at

2025-05-06 13:50:35

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: agm015479418).

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 agm015479418
data_agm015479418
_cell_length_a     6.74503
_cell_length_b     3.91899
_cell_length_c     8.18805
_cell_angle_alpha  90.00000
_cell_angle_beta   106.08840
_cell_angle_gamma  90.00000
_cell_volume       207.96352
_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 0.50000 0.00000 0.00000 1.00000
  Mn1 Mn 0.00000 0.00000 0.50000 1.00000
  Mn2 Mn 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.23719 0.50000 0.69989 1.00000
  Te2 Te 0.76281 0.50000 0.30011 1.00000
  Te3 Te 0.27019 0.00000 0.30377 1.00000
  Te4 Te 0.72981 0.00000 0.69623 1.00000
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