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Li2NbTeRh

Alexandria ALEX

Alex-ID: agm001433232 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Li2NbTeRh
Alex-ID
agm001433232
Elements
4
Sites
5
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
111.22
ų
Cell a
4.7179
Å
Cell b
4.9967
Å
Cell c
4.7179
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2NbTeRh
Nb
1.00 · 20.0%
Te
1.00 · 20.0%
Rh
1.00 · 20.0%
Li
2.00 · 40.0%

Energy & Stability

Energy above hull
1.4627
eV/atom
Formation energy
0.6737
eV/atom
Corrected total energy
-21.0221
eV
Raw total energy
-21.0221
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
6.2185
Total magnetisation
3.7360
μB

Additional Information

Prototype ID

ABCD2_2_spg123

Decomposition

NbRh Li2Te

Computed at

2016-08-29 11:46:35

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: agm001433232).

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 agm001433232
data_agm001433232
_cell_length_a     4.71788
_cell_length_b     4.99672
_cell_length_c     4.71788
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       111.21891
_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 0.00000 0.00000 1.00000
  Rh1 Rh 0.00000 0.50000 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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