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NdSm3(InTe2)4

Alexandria ALEX

Alex-ID: agm044846571 · Space group: R-3m (#166)

Basic Information

Formula
NdSm3(InTe2)4
Alex-ID
agm044846571
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
566.47
ų
Cell a
8.9779
Å
Cell b
8.9779
Å
Cell c
9.6307
Å
α angle
62.20
°
β angle
117.80
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdSm3(InTe2)4
Nd
1.00 · 6.3%
Sm
3.00 · 18.8%
In
4.00 · 25.0%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0057
eV/atom
Formation energy
-0.9797
eV/atom
Corrected total energy
-70.8300
eV
Raw total energy
-70.8300
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0619
eV
DOS at Fermi level
0.6553
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

NdSmTe3 Sm2Te3 In InTe

Computed at

2025-03-05 04:23:13

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: agm044846571).

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 agm044846571
data_agm044846571
_cell_length_a     8.97792
_cell_length_b     8.97792
_cell_length_c     9.63069
_cell_angle_alpha  62.19661
_cell_angle_beta   117.80339
_cell_angle_gamma  119.98934
_cell_volume       566.47309
_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
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Sm1 Sm 0.50000 0.00000 0.00000 1.00000
  Sm2 Sm 0.00000 0.50000 0.00000 1.00000
  Sm3 Sm 0.00000 0.00000 0.00000 1.00000
  In1 In 0.00000 0.00000 0.50000 1.00000
  In2 In 0.50000 0.50000 0.50000 1.00000
  In3 In 0.00000 0.50000 0.50000 1.00000
  In4 In 0.50000 0.00000 0.50000 1.00000
  Te1 Te 0.74322 0.76078 0.22550 1.00000
  Te2 Te 0.23922 0.25678 0.22550 1.00000
  Te3 Te 0.75863 0.24137 0.77605 1.00000
  Te4 Te 0.74321 0.25679 0.22550 1.00000
  Te5 Te 0.25679 0.74321 0.77450 1.00000
  Te6 Te 0.24137 0.75863 0.22395 1.00000
  Te7 Te 0.76078 0.74322 0.77450 1.00000
  Te8 Te 0.25678 0.23922 0.77450 1.00000
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