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Tb(Nd3In)2

Alexandria ALEX

Alex-ID: agm005676247 · Space group: C2/m (#12)

Basic Information

Formula
Tb(Nd3In)2
Alex-ID
agm005676247
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
292.60
ų
Cell a
3.8570
Å
Cell b
6.8520
Å
Cell c
12.0274
Å
α angle
74.45
°
β angle
80.77
°
γ angle
73.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(Nd3In)2
Tb
1.00 · 11.1%
Nd
6.00 · 66.7%
In
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0489
eV/atom
Formation energy
-0.1874
eV/atom
Corrected total energy
-40.4928
eV
Raw total energy
-40.4928
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0622
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_707_spg12

Decomposition

TbNd5In2 Nd

Computed at

2023-07-07 13:02:18.416357

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: agm005676247).

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 agm005676247
data_agm005676247
_cell_length_a     3.85697
_cell_length_b     6.85200
_cell_length_c     12.02737
_cell_angle_alpha  74.45028
_cell_angle_beta   80.77328
_cell_angle_gamma  73.65332
_cell_volume       292.60447
_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 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.68254 0.51182 0.12310 1.00000
  Nd2 Nd 0.31746 0.48818 0.87690 1.00000
  Nd3 Nd 0.30738 0.79500 0.59024 1.00000
  Nd4 Nd 0.98289 0.69562 0.33860 1.00000
  Nd5 Nd 0.01711 0.30438 0.66140 1.00000
  Nd6 Nd 0.69262 0.20500 0.40976 1.00000
  In1 In 0.35897 0.08439 0.19766 1.00000
  In2 In 0.64103 0.91561 0.80234 1.00000
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