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TmAl(NiH4)2

Alexandria ALEX

Alex-ID: agm007160746 · Space group: P-1 (#2)

Basic Information

Formula
TmAl(NiH4)2
Alex-ID
agm007160746
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
90.42
ų
Cell a
4.1726
Å
Cell b
3.6389
Å
Cell c
6.8029
Å
α angle
85.33
°
β angle
75.08
°
γ angle
65.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmAl(NiH4)2
Tm
1.00 · 8.3%
Al
1.00 · 8.3%
Ni
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1382
eV/atom
Formation energy
-0.2520
eV/atom
Corrected total energy
-48.7267
eV
Raw total energy
-48.7267
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0419
eV
DOS at Fermi level
2.6625
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_4_spg155

Decomposition

Tm(NiH3)2 TmH3 AlNi H2

Computed at

2025-05-27 21:39:53

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: agm007160746).

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 agm007160746
data_agm007160746
_cell_length_a     4.17257
_cell_length_b     3.63885
_cell_length_c     6.80286
_cell_angle_alpha  85.32956
_cell_angle_beta   75.08336
_cell_angle_gamma  65.00554
_cell_volume       90.41805
_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
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.66089 0.86955 0.79645 1.00000
  Ni2 Ni 0.33911 0.13045 0.20355 1.00000
  H1 H 0.85323 0.81671 0.55688 1.00000
  H2 H 0.66286 0.36613 0.80736 1.00000
  H3 H 0.14677 0.18329 0.44312 1.00000
  H4 H 0.30073 0.05612 0.72755 1.00000
  H5 H 0.69927 0.94388 0.27245 1.00000
  H6 H 0.03350 0.61206 0.84459 1.00000
  H7 H 0.96650 0.38794 0.15541 1.00000
  H8 H 0.33714 0.63387 0.19264 1.00000
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