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Li4Nd3HoTe8

Alexandria ALEX

Alex-ID: agm044729652 · Space group: R-3m (#166)

Basic Information

Formula
Li4Nd3HoTe8
Alex-ID
agm044729652
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
482.25
ų
Cell a
8.7423
Å
Cell b
8.7423
Å
Cell c
8.7423
Å
α angle
60.92
°
β angle
60.92
°
γ angle
60.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Nd3HoTe8
Li
4.00 · 25.0%
Nd
3.00 · 18.8%
Ho
1.00 · 6.3%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0093
eV/atom
Formation energy
-1.2910
eV/atom
Corrected total energy
-72.3409
eV
Raw total energy
-72.3408
eV

Electronic Structure

Indirect band gap
0.7619
eV
Direct band gap
0.7619
eV
DOS at Fermi level
-0.0341
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

LiHoTe2 Nd2Te3 Li2Te

Computed at

2025-03-29 13:16:46

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: agm044729652).

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 agm044729652
data_agm044729652
_cell_length_a     8.74233
_cell_length_b     8.74233
_cell_length_c     8.74233
_cell_angle_alpha  60.91940
_cell_angle_beta   60.91940
_cell_angle_gamma  60.91940
_cell_volume       482.25085
_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
  Li1 Li 0.50000 0.50000 0.50000 1.00000
  Li2 Li 0.00000 0.00000 0.50000 1.00000
  Li3 Li 0.50000 0.00000 0.00000 1.00000
  Li4 Li 0.00000 0.50000 0.00000 1.00000
  Nd1 Nd 0.00000 0.50000 0.50000 1.00000
  Nd2 Nd 0.50000 0.00000 0.50000 1.00000
  Nd3 Nd 0.50000 0.50000 0.00000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.75090 0.23932 0.75090 1.00000
  Te2 Te 0.23932 0.75090 0.75090 1.00000
  Te3 Te 0.75446 0.75446 0.75446 1.00000
  Te4 Te 0.75090 0.75090 0.23932 1.00000
  Te5 Te 0.24910 0.24910 0.76068 1.00000
  Te6 Te 0.24554 0.24554 0.24554 1.00000
  Te7 Te 0.76068 0.24910 0.24910 1.00000
  Te8 Te 0.24910 0.76068 0.24910 1.00000
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