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Li2MnTe

Alexandria ALEX

Alex-ID: agm002845366 · Space group: I-42d (#122)

Basic Information

Formula
Li2MnTe
Alex-ID
agm002845366
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
144.52
ų
Cell a
7.6332
Å
Cell b
7.6332
Å
Cell c
5.9402
Å
α angle
50.02
°
β angle
50.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2MnTe
Te
2.00 · 25.0%
Mn
2.00 · 25.0%
Li
4.00 · 50.0%

Energy & Stability

Energy above hull
1.1390
eV/atom
Formation energy
0.3632
eV/atom
Corrected total energy
-29.3725
eV
Raw total energy
-29.3725
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
8.4806
Total magnetisation
-0.0189
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Li2Te Mn

Computed at

2017-01-05 14:40:32

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: agm002845366).

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 agm002845366
data_agm002845366
_cell_length_a     7.63322
_cell_length_b     7.63322
_cell_length_c     5.94015
_cell_angle_alpha  50.02070
_cell_angle_beta   50.02070
_cell_angle_gamma  90.00000
_cell_volume       144.52283
_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
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Te2 Te 0.75000 0.25000 0.50000 1.00000
  Mn1 Mn 0.50000 0.50000 0.00000 1.00000
  Mn2 Mn 0.25000 0.75000 0.50000 1.00000
  Li1 Li 0.62275 0.12500 0.25000 1.00000
  Li2 Li 0.12725 0.62500 0.25000 1.00000
  Li3 Li 0.37500 0.37725 0.75000 1.00000
  Li4 Li 0.87500 0.87275 0.75000 1.00000
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