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Tb2AlH6Pt

Alexandria ALEX

Alex-ID: agm008162147 · Space group: P1 (#1)

Basic Information

Formula
Tb2AlH6Pt
Alex-ID
agm008162147
Elements
4
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
232.76
ų
Cell a
4.8887
Å
Cell b
4.7690
Å
Cell c
11.9848
Å
α angle
80.12
°
β angle
78.70
°
γ angle
58.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2AlH6Pt
Tb
4.00 · 20.0%
Al
2.00 · 10.0%
H
12.00 · 60.0%
Pt
2.00 · 10.0%

Energy & Stability

Energy above hull
0.2965
eV/atom
Formation energy
-0.4769
eV/atom
Corrected total energy
-86.6111
eV
Raw total energy
-86.6111
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0477
eV
DOS at Fermi level
5.2517
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_3021_spg1

Decomposition

TbH3 AlPt

Computed at

2025-04-29 17:18:55

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: agm008162147).

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 agm008162147
data_agm008162147
_cell_length_a     4.88866
_cell_length_b     4.76898
_cell_length_c     11.98478
_cell_angle_alpha  80.12496
_cell_angle_beta   78.70406
_cell_angle_gamma  58.47371
_cell_volume       232.75839
_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 0.11356 0.17014 0.60956 1.00000
  Tb2 Tb 0.90393 0.90460 0.37616 1.00000
  Tb3 Tb 0.28580 0.25357 0.11472 1.00000
  Tb4 Tb 0.68394 0.63915 0.87679 1.00000
  Al1 Al 0.40341 0.43137 0.72101 1.00000
  Al2 Al 0.62545 0.61665 0.27819 1.00000
  H1 H 0.98536 0.57656 0.71111 1.00000
  H2 H 0.67076 0.71416 0.53897 1.00000
  H3 H 0.42246 0.04533 0.74404 1.00000
  H4 H 0.02636 0.52742 0.26773 1.00000
  H5 H 0.33443 0.35085 0.44634 1.00000
  H6 H 0.53386 0.02501 0.26901 1.00000
  H7 H 0.28409 0.78982 0.21218 1.00000
  H8 H 0.75530 0.74148 0.05404 1.00000
  H9 H 0.81572 0.25621 0.21268 1.00000
  H10 H 0.78199 0.23647 0.77214 1.00000
  H11 H 0.17913 0.12560 0.95182 1.00000
  H12 H 0.23280 0.62788 0.85499 1.00000
  Pt1 Pt 0.95176 0.94603 0.99371 1.00000
  Pt2 Pt 0.50988 0.52171 0.49480 1.00000
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