Navigation

HEAS Data Platform · Materials Science Database

Tb(GaH4)3

Alexandria ALEX

Alex-ID: agm079336438 · Space group: P1 (#1)

Basic Information

Formula
Tb(GaH4)3
Alex-ID
agm079336438
Elements
3
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
219.72
ų
Cell a
6.1621
Å
Cell b
6.0039
Å
Cell c
6.0052
Å
α angle
88.91
°
β angle
81.89
°
γ angle
92.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(GaH4)3
Tb
1.00 · 6.3%
Ga
3.00 · 18.8%
H
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0478
eV/atom
Formation energy
-0.1414
eV/atom
Corrected total energy
-54.8596
eV
Raw total energy
-54.8596
eV

Electronic Structure

Indirect band gap
3.3884
eV
Direct band gap
3.9901
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C12_451_spg1

Decomposition

GaH6 TbH3 Ga

Computed at

2025-05-26 11:50:03

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: agm079336438).

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 agm079336438
data_agm079336438
_cell_length_a     6.16207
_cell_length_b     6.00389
_cell_length_c     6.00520
_cell_angle_alpha  88.90896
_cell_angle_beta   81.89393
_cell_angle_gamma  92.18535
_cell_volume       219.72377
_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 0.56557 0.49329 0.46031 1.00000
  Ga1 Ga 0.39317 0.32961 0.93469 1.00000
  Ga2 Ga 0.02551 0.66663 0.49605 1.00000
  Ga3 Ga 0.56245 0.00118 0.39829 1.00000
  H1 H 0.36563 0.17394 0.44473 1.00000
  H2 H 0.76466 0.18799 0.35455 1.00000
  H3 H 0.09072 0.89884 0.57816 1.00000
  H4 H 0.58063 0.83862 0.61230 1.00000
  H5 H 0.54268 0.43659 0.10973 1.00000
  H6 H 0.53305 0.82668 0.20549 1.00000
  H7 H 0.58720 0.24340 0.74572 1.00000
  H8 H 0.33345 0.54397 0.78527 1.00000
  H9 H 0.22416 0.51543 0.39390 1.00000
  H10 H 0.20198 0.16456 0.02571 1.00000
  H11 H 0.87643 0.66648 0.28727 1.00000
  H12 H 0.85270 0.51276 0.66784 1.00000
Get direct link