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LiNpTe3

Alexandria ALEX

Alex-ID: agm003717153 · Space group: Cmmm (#65)

Basic Information

Formula
LiNpTe3
Alex-ID
agm003717153
Elements
3
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
296.62
ų
Cell a
4.2091
Å
Cell b
9.0583
Å
Cell c
9.0586
Å
α angle
59.19
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiNpTe3
Li
2.00 · 20.0%
Np
2.00 · 20.0%
Te
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1856
eV/atom
Formation energy
-0.5278
eV/atom
Corrected total energy
-53.8371
eV
Raw total energy
-53.8371
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
21.6336
Total magnetisation
7.7091
μB

Additional Information

Prototype ID

ABC3_4845_spg65

Decomposition

NpTe2 Li2Te NpTe3

Computed at

2022-04-16 04:47:43.914511

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: agm003717153).

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 agm003717153
data_agm003717153
_cell_length_a     4.20911
_cell_length_b     9.05827
_cell_length_c     9.05856
_cell_angle_alpha  59.18569
_cell_angle_beta   90.00020
_cell_angle_gamma  89.99830
_cell_volume       296.62178
_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 0.36179 0.69381 0.24670 1.00000
  Li2 Li 0.36417 0.19400 0.74672 1.00000
  Np1 Np 0.36322 0.69425 0.74635 1.00000
  Np2 Np 0.86351 0.19445 0.24609 1.00000
  Te1 Te 0.86433 0.40089 0.79817 1.00000
  Te2 Te 0.86428 0.98756 0.69463 1.00000
  Te3 Te 0.86200 0.64246 0.03971 1.00000
  Te4 Te 0.36355 0.05656 0.10901 1.00000
  Te5 Te 0.86198 0.74604 0.45300 1.00000
  Te6 Te 0.36352 0.33151 0.38399 1.00000
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