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HEAS Data Platform · Materials Science Database

TmAl2NiH8

Alexandria ALEX

Alex-ID: agm007227044 · Space group: P-1 (#2)

Basic Information

Formula
TmAl2NiH8
Alex-ID
agm007227044
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
118.07
ų
Cell a
4.0706
Å
Cell b
5.8312
Å
Cell c
5.9679
Å
α angle
115.47
°
β angle
90.31
°
γ angle
110.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmAl2NiH8
Tm
1.00 · 8.3%
Al
2.00 · 16.7%
Ni
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1188
eV/atom
Formation energy
-0.2753
eV/atom
Corrected total energy
-46.9675
eV
Raw total energy
-46.9675
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.2425
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1296_spg2

Decomposition

Al4Ni3 AlH9 AlH3 TmH3

Computed at

2024-03-05 20:43:44.243242

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: agm007227044).

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 agm007227044
data_agm007227044
_cell_length_a     4.07060
_cell_length_b     5.83121
_cell_length_c     5.96787
_cell_angle_alpha  115.46989
_cell_angle_beta   90.30693
_cell_angle_gamma  110.15194
_cell_volume       118.07431
_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 0.00000 0.00000 0.50000 1.00000
  Al1 Al 0.38354 0.76687 0.78592 1.00000
  Al2 Al 0.61646 0.23313 0.21408 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  H1 H 0.12017 0.24248 0.27928 1.00000
  H2 H 0.09930 0.22916 0.91454 1.00000
  H3 H 0.77921 0.55883 0.29207 1.00000
  H4 H 0.87983 0.75752 0.72072 1.00000
  H5 H 0.90070 0.77084 0.08546 1.00000
  H6 H 0.22079 0.44117 0.70793 1.00000
  H7 H 0.59349 0.18885 0.48195 1.00000
  H8 H 0.40651 0.81115 0.51805 1.00000
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