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HEAS Data Platform · Materials Science Database

TmAl4ZnH8

Alexandria ALEX

Alex-ID: agm007016950 · Space group: R3m (#160)

Basic Information

Formula
TmAl4ZnH8
Alex-ID
agm007016950
Elements
4
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
141.20
ų
Cell a
5.9415
Å
Cell b
5.9415
Å
Cell c
5.9415
Å
α angle
57.91
°
β angle
57.91
°
γ angle
57.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmAl4ZnH8
Tm
1.00 · 7.1%
Al
4.00 · 28.6%
Zn
1.00 · 7.1%
H
8.00 · 57.1%

Energy & Stability

Energy above hull
0.4220
eV/atom
Formation energy
0.1542
eV/atom
Corrected total energy
-44.4916
eV
Raw total energy
-44.4916
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5612
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D8_5_spg160

Decomposition

Al6Zn Al3Zn4 AlH3 TmH3

Computed at

2024-01-28 11:02:39.214668

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: agm007016950).

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 agm007016950
data_agm007016950
_cell_length_a     5.94146
_cell_length_b     5.94146
_cell_length_c     5.94146
_cell_angle_alpha  57.91187
_cell_angle_beta   57.91187
_cell_angle_gamma  57.91187
_cell_volume       141.20063
_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 0.36387 0.36387 0.36387 1.00000
  Al1 Al 0.65063 0.65063 0.65063 1.00000
  Al2 Al 0.97389 0.97389 0.47123 1.00000
  Al3 Al 0.97389 0.47123 0.97389 1.00000
  Al4 Al 0.47123 0.97389 0.97389 1.00000
  Zn1 Zn 0.98480 0.98480 0.98480 1.00000
  H1 H 0.34537 0.34537 0.74197 1.00000
  H2 H 0.34537 0.74197 0.34537 1.00000
  H3 H 0.74197 0.34537 0.34537 1.00000
  H4 H 0.21075 0.21075 0.21075 1.00000
  H5 H 0.76171 0.76171 0.14064 1.00000
  H6 H 0.76171 0.14064 0.76171 1.00000
  H7 H 0.14064 0.76171 0.76171 1.00000
  H8 H 0.77403 0.77403 0.77403 1.00000
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