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Tb2H5Pt2

Alexandria ALEX

Alex-ID: agm006408322 · Space group: Imma (#74)

Basic Information

Formula
Tb2H5Pt2
Alex-ID
agm006408322
Elements
3
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
200.46
ų
Cell a
8.4838
Å
Cell b
8.4838
Å
Cell c
8.4838
Å
α angle
145.02
°
β angle
144.87
°
γ angle
50.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2H5Pt2
Tb
4.00 · 22.2%
H
10.00 · 55.6%
Pt
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1207
eV/atom
Formation energy
-0.6156
eV/atom
Corrected total energy
-86.3593
eV
Raw total energy
-86.3593
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
5.9122
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_129_spg46

Decomposition

TbH3Pt TbPt2 TbH3

Computed at

2024-02-28 04:58:28.820450

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: agm006408322).

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 agm006408322
data_agm006408322
_cell_length_a     8.48380
_cell_length_b     8.48380
_cell_length_c     8.48380
_cell_angle_alpha  145.01775
_cell_angle_beta   144.86653
_cell_angle_gamma  50.42086
_cell_volume       200.46174
_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 0.12775 0.61981 0.48878 1.00000
  Tb2 Tb 0.87225 0.36103 0.49206 1.00000
  Tb3 Tb 0.63103 0.11981 0.49206 1.00000
  Tb4 Tb 0.36897 0.86103 0.48878 1.00000
  H1 H 0.25185 0.24233 0.49048 1.00000
  H2 H 0.74815 0.23862 0.99048 1.00000
  H3 H 0.25185 0.74233 0.99048 1.00000
  H4 H 0.74815 0.73862 0.49048 1.00000
  H5 H 0.14203 0.12020 0.00271 1.00000
  H6 H 0.85797 0.86068 0.97817 1.00000
  H7 H 0.61748 0.62020 0.97817 1.00000
  H8 H 0.38252 0.36068 0.00271 1.00000
  H9 H 0.00011 0.99047 0.49059 1.00000
  H10 H 0.99989 0.49047 0.99036 1.00000
  Pt1 Pt 0.00000 0.99048 0.99048 1.00000
  Pt2 Pt 0.50000 0.49048 0.99048 1.00000
  Pt3 Pt 0.28674 0.24038 0.02712 1.00000
  Pt4 Pt 0.71326 0.74038 0.95364 1.00000
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