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Nd3InTe

Alexandria ALEX

Alex-ID: agm003708201 · Space group: Pm (#6)

Basic Information

Formula
Nd3InTe
Alex-ID
agm003708201
Elements
3
Sites
10
Space group
Pm (#6)
Crystal system
monoclinic
Volume
340.10
ų
Cell a
4.5037
Å
Cell b
9.3649
Å
Cell c
8.7177
Å
α angle
67.67
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3InTe
Nd
6.00 · 60.0%
In
2.00 · 20.0%
Te
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1572
eV/atom
Formation energy
-0.6278
eV/atom
Corrected total energy
-46.7354
eV
Raw total energy
-46.7354
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0101
eV
DOS at Fermi level
9.0361
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5357_spg6

Decomposition

Nd5(InTe)2 Nd4InTe3 Nd3In

Computed at

2022-04-16 02:00:32.174548

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: agm003708201).

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 agm003708201
data_agm003708201
_cell_length_a     4.50367
_cell_length_b     9.36495
_cell_length_c     8.71768
_cell_angle_alpha  67.66571
_cell_angle_beta   90.00285
_cell_angle_gamma  90.00139
_cell_volume       340.09997
_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 0.86323 0.35756 0.82202 1.00000
  Nd2 Nd 0.86323 0.00838 0.60685 1.00000
  Nd3 Nd 0.86327 0.63906 0.99365 1.00000
  Nd4 Nd 0.36319 0.05180 0.21819 1.00000
  Nd5 Nd 0.86327 0.70112 0.44057 1.00000
  Nd6 Nd 0.36319 0.37737 0.44476 1.00000
  In1 In 0.36324 0.68132 0.70706 1.00000
  In2 In 0.86322 0.28256 0.23351 1.00000
  Te1 Te 0.36322 0.72486 0.18364 1.00000
  Te2 Te 0.36327 0.11749 0.81411 1.00000
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