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Li2NbFeTe

Alexandria ALEX

Alex-ID: agm001600527 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Li2NbFeTe
Alex-ID
agm001600527
Elements
4
Sites
5
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
85.27
ų
Cell a
4.2801
Å
Cell b
4.6546
Å
Cell c
4.2801
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2NbFeTe
Nb
1.00 · 20.0%
Te
1.00 · 20.0%
Fe
1.00 · 20.0%
Li
2.00 · 40.0%

Energy & Stability

Energy above hull
1.4203
eV/atom
Formation energy
0.7473
eV/atom
Corrected total energy
-21.7651
eV
Raw total energy
-21.7651
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
4.6900
Total magnetisation
0.0104
μB

Additional Information

Prototype ID

ABCD2_2_spg123

Decomposition

Nb6Fe7 Li2Te Nb

Computed at

2016-09-19 14:36:46

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: agm001600527).

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 agm001600527
data_agm001600527
_cell_length_a     4.28011
_cell_length_b     4.65459
_cell_length_c     4.28011
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       85.26910
_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
  Nb1 Nb 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.00000 0.50000 0.00000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Li1 Li 0.00000 0.00000 0.50000 1.00000
  Li2 Li 0.50000 0.00000 0.00000 1.00000
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