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TbNd6In2H

Alexandria ALEX

Alex-ID: agm007203595 · Space group: R-3m (#166)

Basic Information

Formula
TbNd6In2H
Alex-ID
agm007203595
Elements
4
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
353.87
ų
Cell a
9.2305
Å
Cell b
9.2305
Å
Cell c
9.2305
Å
α angle
44.70
°
β angle
44.70
°
γ angle
44.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbNd6In2H
Tb
1.00 · 10.0%
Nd
6.00 · 60.0%
In
2.00 · 20.0%
H
1.00 · 10.0%

Energy & Stability

Energy above hull
0.4897
eV/atom
Formation energy
0.1608
eV/atom
Corrected total energy
-40.4379
eV
Raw total energy
-40.4379
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.2868
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_228_spg146

Decomposition

TbNd5In2 Nd3In TbH2 Nd

Computed at

2024-06-24 12:06:42.829523

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: agm007203595).

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 agm007203595
data_agm007203595
_cell_length_a     9.23045
_cell_length_b     9.23045
_cell_length_c     9.23045
_cell_angle_alpha  44.69557
_cell_angle_beta   44.69557
_cell_angle_gamma  44.69557
_cell_volume       353.87301
_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 0.71792 0.22601 0.22601 1.00000
  Nd2 Nd 0.22601 0.22601 0.71792 1.00000
  Nd3 Nd 0.22601 0.71792 0.22601 1.00000
  Nd4 Nd 0.77399 0.28208 0.77399 1.00000
  Nd5 Nd 0.77399 0.77399 0.28208 1.00000
  Nd6 Nd 0.28208 0.77399 0.77399 1.00000
  In1 In 0.71847 0.71847 0.71847 1.00000
  In2 In 0.28153 0.28153 0.28153 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
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