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Tb6Sn2HN

Alexandria ALEX

Alex-ID: agm007247591 · Space group: Fm-3m (#225)

Basic Information

Formula
Tb6Sn2HN
Alex-ID
agm007247591
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
226.74
ų
Cell a
6.8446
Å
Cell b
6.8446
Å
Cell c
6.8446
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6Sn2HN
Tb
6.00 · 60.0%
Sn
2.00 · 20.0%
H
1.00 · 10.0%
N
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0790
eV/atom
Formation energy
-0.7972
eV/atom
Corrected total energy
-54.9639
eV
Raw total energy
-54.9639
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.4685
Total magnetisation
0.0016
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

Tb6HN5 Tb5Sn3 TbH2 Tb

Computed at

2024-03-06 03:05:28.733824

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: agm007247591).

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 agm007247591
data_agm007247591
_cell_length_a     6.84464
_cell_length_b     6.84464
_cell_length_c     6.84464
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       226.74453
_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 0.24566 0.24566 0.75434 1.00000
  Tb2 Tb 0.24566 0.75434 0.75434 1.00000
  Tb3 Tb 0.24566 0.75434 0.24566 1.00000
  Tb4 Tb 0.75434 0.24566 0.75434 1.00000
  Tb5 Tb 0.75434 0.24566 0.24566 1.00000
  Tb6 Tb 0.75434 0.75434 0.24566 1.00000
  Sn1 Sn 0.25000 0.25000 0.25000 1.00000
  Sn2 Sn 0.75000 0.75000 0.75000 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
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