Navigation

HEAS Data Platform · Materials Science Database

TbAl2NiH8

Alexandria ALEX

Alex-ID: agm007458708 · Space group: C2/m (#12)

Basic Information

Formula
TbAl2NiH8
Alex-ID
agm007458708
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
102.33
ų
Cell a
4.0102
Å
Cell b
4.0102
Å
Cell c
6.7977
Å
α angle
88.00
°
β angle
88.00
°
γ angle
69.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbAl2NiH8
Tb
1.00 · 8.3%
Al
2.00 · 16.7%
Ni
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2785
eV/atom
Formation energy
-0.1134
eV/atom
Corrected total energy
-45.1857
eV
Raw total energy
-45.1857
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8516
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_13_spg5

Decomposition

Al4Ni3 AlH9 AlH3 TbH3

Computed at

2024-10-22 09:18:12.052294

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: agm007458708).

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 agm007458708
data_agm007458708
_cell_length_a     4.01018
_cell_length_b     4.01018
_cell_length_c     6.79774
_cell_angle_alpha  87.99715
_cell_angle_beta   87.99715
_cell_angle_gamma  69.54360
_cell_volume       102.33149
_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 0.00000 0.00000 0.50000 1.00000
  Al1 Al 0.64016 0.64016 0.17663 1.00000
  Al2 Al 0.35984 0.35984 0.82337 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  H1 H 0.33384 0.33384 0.56130 1.00000
  H2 H 0.23730 0.23730 0.04985 1.00000
  H3 H 0.66616 0.66616 0.43870 1.00000
  H4 H 0.76270 0.76270 0.95015 1.00000
  H5 H 0.71477 0.18330 0.21419 1.00000
  H6 H 0.28523 0.81670 0.78581 1.00000
  H7 H 0.18330 0.71477 0.21419 1.00000
  H8 H 0.81670 0.28523 0.78581 1.00000
Get direct link