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SmNp3In3Te8

Alexandria ALEX

Alex-ID: agm004699653 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
SmNp3In3Te8
Alex-ID
agm004699653
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
547.52
ų
Cell a
8.8292
Å
Cell b
8.8250
Å
Cell c
9.5810
Å
α angle
117.40
°
β angle
90.00
°
γ angle
120.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmNp3In3Te8
Sm
1.00 · 6.7%
Np
3.00 · 20.0%
In
3.00 · 20.0%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0374
eV/atom
Formation energy
-0.6288
eV/atom
Corrected total energy
-86.4195
eV
Raw total energy
-86.4195
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
27.1555
Total magnetisation
11.0080
μB

Additional Information

Prototype ID

AB3C3D8_25_spg166

Decomposition

Sm2Te3 Np3Te4 In InTe

Computed at

2023-02-08 14:03:28.250833

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: agm004699653).

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 agm004699653
data_agm004699653
_cell_length_a     8.82921
_cell_length_b     8.82496
_cell_length_c     9.58101
_cell_angle_alpha  117.40435
_cell_angle_beta   90.00000
_cell_angle_gamma  120.01595
_cell_volume       547.52226
_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
  Sm1 Sm 0.00000 0.00000 0.50000 1.00000
  Np1 Np 0.50000 0.00000 0.50000 1.00000
  Np2 Np 0.50000 0.50000 0.50000 1.00000
  Np3 Np 0.00000 0.50000 0.50000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.00000 0.50000 0.00000 1.00000
  In3 In 0.50000 0.50000 0.00000 1.00000
  Te1 Te 0.26006 0.52011 0.28038 1.00000
  Te2 Te 0.73994 0.47989 0.71962 1.00000
  Te3 Te 0.75691 0.51382 0.27931 1.00000
  Te4 Te 0.24309 0.48618 0.72069 1.00000
  Te5 Te 0.75690 0.02235 0.27933 1.00000
  Te6 Te 0.24310 0.97765 0.72067 1.00000
  Te7 Te 0.26545 0.02235 0.27933 1.00000
  Te8 Te 0.73455 0.97765 0.72067 1.00000
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