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TmAl(NiH2)2

Alexandria ALEX

Alex-ID: agm007126945 · Space group: P1 (#1)

Basic Information

Formula
TmAl(NiH2)2
Alex-ID
agm007126945
Elements
4
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
81.11
ų
Cell a
3.6617
Å
Cell b
4.5744
Å
Cell c
4.8538
Å
α angle
89.54
°
β angle
87.61
°
γ angle
86.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmAl(NiH2)2
Tm
1.00 · 12.5%
Al
1.00 · 12.5%
Ni
2.00 · 25.0%
H
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2705
eV/atom
Formation energy
-0.3111
eV/atom
Corrected total energy
-35.2322
eV
Raw total energy
-35.2322
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0480
eV
DOS at Fermi level
2.3171
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_1108_spg5

Decomposition

Tm(NiH3)2 TmH3 AlNi3H AlNi

Computed at

2024-06-24 12:02:00.106952

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: agm007126945).

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 agm007126945
data_agm007126945
_cell_length_a     3.66174
_cell_length_b     4.57438
_cell_length_c     4.85383
_cell_angle_alpha  89.53739
_cell_angle_beta   87.60771
_cell_angle_gamma  86.91923
_cell_volume       81.11299
_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 0.47528 0.50789 0.44259 1.00000
  Al1 Al 0.00114 0.99883 0.75966 1.00000
  Ni1 Ni 0.00365 0.49613 0.97231 1.00000
  Ni2 Ni 0.97209 0.97834 0.26518 1.00000
  H1 H 0.96771 0.43058 0.66579 1.00000
  H2 H 0.00030 0.32384 0.26529 1.00000
  H3 H 0.74159 0.78851 0.07480 1.00000
  H4 H 0.45119 0.47588 0.94142 1.00000
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