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Tb2Hf2Sn2H

Alexandria ALEX

Alex-ID: agm006541129 · Space group: I4/mmm (#139)

Basic Information

Formula
Tb2Hf2Sn2H
Alex-ID
agm006541129
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
155.53
ų
Cell a
8.8058
Å
Cell b
8.8058
Å
Cell c
8.8058
Å
α angle
151.46
°
β angle
151.46
°
γ angle
40.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Hf2Sn2H
Tb
2.00 · 28.6%
Hf
2.00 · 28.6%
Sn
2.00 · 28.6%
H
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0158
eV/atom
Formation energy
-0.5673
eV/atom
Corrected total energy
-44.3878
eV
Raw total energy
-44.3878
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7506
Total magnetisation
0.3290
μB

Additional Information

Prototype ID

AB2C2D2_132_spg139

Decomposition

Tb10Sn6H TbHfSn Tb4Hf2Sn5 HfH

Computed at

2024-03-02 11:37:39.200962

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: agm006541129).

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 agm006541129
data_agm006541129
_cell_length_a     8.80580
_cell_length_b     8.80580
_cell_length_c     8.80580
_cell_angle_alpha  151.46064
_cell_angle_beta   151.46064
_cell_angle_gamma  40.80147
_cell_volume       155.53202
_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 0.17527 0.17527 0.00000 1.00000
  Tb2 Tb 0.82473 0.82473 0.00000 1.00000
  Hf1 Hf 0.00000 0.50000 0.50000 1.00000
  Hf2 Hf 0.50000 0.00000 0.50000 1.00000
  Sn1 Sn 0.36943 0.36943 0.00000 1.00000
  Sn2 Sn 0.63057 0.63057 0.00000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
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