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TbNd2SmIn4

Alexandria ALEX

Alex-ID: agm017804466 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
TbNd2SmIn4
Alex-ID
agm017804466
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
226.68
ų
Cell a
9.3997
Å
Cell b
9.3997
Å
Cell c
9.3997
Å
α angle
33.61
°
β angle
33.61
°
γ angle
33.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbNd2SmIn4
Tb
1.00 · 12.5%
Nd
2.00 · 25.0%
Sm
1.00 · 12.5%
In
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0076
eV/atom
Formation energy
-0.4669
eV/atom
Corrected total energy
-33.7147
eV
Raw total energy
-33.7147
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2988
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

TbNdIn2 Nd2SmIn3 NdSm2In3

Computed at

2025-01-21 00:25:34

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: agm017804466).

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 agm017804466
data_agm017804466
_cell_length_a     9.39966
_cell_length_b     9.39966
_cell_length_c     9.39966
_cell_angle_alpha  33.61005
_cell_angle_beta   33.61005
_cell_angle_gamma  33.61005
_cell_volume       226.67871
_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
  Tb1 Tb 0.50000 0.50000 0.50000 1.00000
  Nd1 Nd 0.24958 0.24958 0.24958 1.00000
  Nd2 Nd 0.75042 0.75042 0.75042 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  In1 In 0.87449 0.87449 0.87449 1.00000
  In2 In 0.62432 0.62432 0.62432 1.00000
  In3 In 0.12551 0.12551 0.12551 1.00000
  In4 In 0.37568 0.37568 0.37568 1.00000
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