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Tb(AlH2)4

Alexandria ALEX

Alex-ID: agm007342448 · Space group: P1 (#1)

Basic Information

Formula
Tb(AlH2)4
Alex-ID
agm007342448
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
131.75
ų
Cell a
5.8598
Å
Cell b
4.1532
Å
Cell c
5.8787
Å
α angle
86.71
°
β angle
99.94
°
γ angle
110.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(AlH2)4
Tb
1.00 · 7.7%
Al
4.00 · 30.8%
H
8.00 · 61.5%

Energy & Stability

Energy above hull
0.2159
eV/atom
Formation energy
-0.0633
eV/atom
Corrected total energy
-46.3552
eV
Raw total energy
-46.3552
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5585
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_551_spg1

Decomposition

AlH3 TbH3 Al

Computed at

2024-07-09 20:42:01.403695

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: agm007342448).

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 agm007342448
data_agm007342448
_cell_length_a     5.85982
_cell_length_b     4.15316
_cell_length_c     5.87871
_cell_angle_alpha  86.70625
_cell_angle_beta   99.93894
_cell_angle_gamma  110.78855
_cell_volume       131.74591
_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 0.29162 0.58452 0.97855 1.00000
  Al1 Al 0.78979 0.88586 0.75652 1.00000
  Al2 Al 0.06421 0.59873 0.41208 1.00000
  Al3 Al 0.45936 0.23380 0.58687 1.00000
  Al4 Al 0.70971 0.28844 0.08567 1.00000
  H1 H 0.72111 0.19401 0.50549 1.00000
  H2 H 0.17210 0.38529 0.63131 1.00000
  H3 H 0.69252 0.84072 0.08718 1.00000
  H4 H 0.91609 0.83922 0.50652 1.00000
  H5 H 0.08472 0.96294 0.92555 1.00000
  H6 H 0.88023 0.33099 0.86029 1.00000
  H7 H 0.31995 0.90589 0.32594 1.00000
  H8 H 0.39860 0.44959 0.33803 1.00000
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