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La2Np(InTe2)3

Alexandria ALEX

Alex-ID: agm004614847 · Space group: C2/m (#12)

Basic Information

Formula
La2Np(InTe2)3
Alex-ID
agm004614847
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
439.51
ų
Cell a
7.9201
Å
Cell b
7.9201
Å
Cell c
8.5093
Å
α angle
98.93
°
β angle
98.93
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Np(InTe2)3
La
2.00 · 16.7%
Np
1.00 · 8.3%
In
3.00 · 25.0%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0547
eV/atom
Formation energy
-0.8556
eV/atom
Corrected total energy
-60.2222
eV
Raw total energy
-60.2222
eV

Electronic Structure

Indirect band gap
0.0986
eV
Direct band gap
0.1570
eV
DOS at Fermi level
4.4159
Total magnetisation
4.0111
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Np3Te4 LaInTe2 In InTe

Computed at

2022-06-27 13:25:39.894890

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: agm004614847).

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 agm004614847
data_agm004614847
_cell_length_a     7.92014
_cell_length_b     7.92014
_cell_length_c     8.50931
_cell_angle_alpha  98.92554
_cell_angle_beta   98.92554
_cell_angle_gamma  119.98792
_cell_volume       439.50810
_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 0.33348 0.66652 0.00000 1.00000
  La2 La 0.66652 0.33348 0.00000 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  In1 In 0.16747 0.83253 0.50000 1.00000
  In2 In 0.83253 0.16747 0.50000 1.00000
  In3 In 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.92525 0.59946 0.77524 1.00000
  Te2 Te 0.75009 0.75009 0.22678 1.00000
  Te3 Te 0.07475 0.40054 0.22476 1.00000
  Te4 Te 0.59946 0.92525 0.77524 1.00000
  Te5 Te 0.24991 0.24991 0.77322 1.00000
  Te6 Te 0.40054 0.07475 0.22476 1.00000
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