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La4NpTe8

Alexandria ALEX

Alex-ID: agm098072042 · Space group: P-3m1 (#164)

Basic Information

Formula
La4NpTe8
Alex-ID
agm098072042
Elements
3
Sites
13
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
544.01
ų
Cell a
9.1349
Å
Cell b
9.1349
Å
Cell c
7.5278
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4NpTe8
La
4.00 · 30.8%
Np
1.00 · 7.7%
Te
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1738
eV/atom
Formation energy
-1.2139
eV/atom
Corrected total energy
-73.5642
eV
Raw total energy
-73.5642
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.2011
Total magnetisation
2.9676
μB

Additional Information

Prototype ID

AB4C8_344_spg12

Decomposition

NpTe2 La2Te3

Computed at

2025-06-22 17:27:32

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: agm098072042).

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 agm098072042
data_agm098072042
_cell_length_a     9.13486
_cell_length_b     9.13486
_cell_length_c     7.52777
_cell_angle_alpha  89.99852
_cell_angle_beta   90.00148
_cell_angle_gamma  119.99881
_cell_volume       544.00812
_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
  La1 La 0.99969 0.00031 0.99998 1.00000
  La2 La 0.99986 0.50028 0.00138 1.00000
  La3 La 0.49972 0.00014 0.00138 1.00000
  La4 La 0.49994 0.50006 0.99708 1.00000
  Np1 Np 0.00024 0.99976 0.49994 1.00000
  Te1 Te 0.83824 0.67843 0.25913 1.00000
  Te2 Te 0.83922 0.16078 0.26044 1.00000
  Te3 Te 0.33414 0.66586 0.22459 1.00000
  Te4 Te 0.32157 0.16176 0.25913 1.00000
  Te5 Te 0.67846 0.84021 0.73991 1.00000
  Te6 Te 0.66746 0.33254 0.77504 1.00000
  Te7 Te 0.16077 0.83923 0.74122 1.00000
  Te8 Te 0.15979 0.32154 0.73991 1.00000
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