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TbNd14In

Alexandria ALEX

Alex-ID: agm005802172 · Space group: P4/mmm (#123)

Basic Information

Formula
TbNd14In
Alex-ID
agm005802172
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
543.52
ų
Cell a
7.2602
Å
Cell b
7.2602
Å
Cell c
10.3115
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbNd14In
Tb
1.00 · 6.3%
Nd
14.00 · 87.5%
In
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0320
eV/atom
Formation energy
-0.0348
eV/atom
Corrected total energy
-74.7713
eV
Raw total energy
-74.7713
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
20.6526
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC14_14_spg123

Decomposition

TbNd5In2 Tb5Nd3 Nd

Computed at

2023-07-18 19:02:47.592601

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: agm005802172).

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 agm005802172
data_agm005802172
_cell_length_a     7.26017
_cell_length_b     7.26017
_cell_length_c     10.31152
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00078
_cell_volume       543.52113
_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 0.87504 0.12496 0.00000 1.00000
  Nd1 Nd 0.37493 0.62507 0.50000 1.00000
  Nd2 Nd 0.87516 0.12484 0.50000 1.00000
  Nd3 Nd 0.87473 0.62482 0.00000 1.00000
  Nd4 Nd 0.87506 0.62500 0.50000 1.00000
  Nd5 Nd 0.37518 0.12527 0.00000 1.00000
  Nd6 Nd 0.37500 0.12494 0.50000 1.00000
  Nd7 Nd 0.62285 0.87283 0.75532 1.00000
  Nd8 Nd 0.62285 0.87283 0.24468 1.00000
  Nd9 Nd 0.12717 0.37715 0.75532 1.00000
  Nd10 Nd 0.12717 0.37715 0.24468 1.00000
  Nd11 Nd 0.12719 0.87281 0.75539 1.00000
  Nd12 Nd 0.12719 0.87281 0.24461 1.00000
  Nd13 Nd 0.62287 0.37713 0.75510 1.00000
  Nd14 Nd 0.62287 0.37713 0.24490 1.00000
  In1 In 0.37473 0.62527 0.00000 1.00000
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