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Tm2Al4H

Alexandria ALEX

Alex-ID: agm096501037 · Space group: Pmmm (#47)

Basic Information

Formula
Tm2Al4H
Alex-ID
agm096501037
Elements
3
Sites
7
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
131.82
ų
Cell a
3.8529
Å
Cell b
4.4299
Å
Cell c
7.7233
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Al4H
Tm
2.00 · 28.6%
Al
4.00 · 57.1%
H
1.00 · 14.3%

Energy & Stability

Energy above hull
0.2627
eV/atom
Formation energy
-0.2512
eV/atom
Corrected total energy
-28.9232
eV
Raw total energy
-28.9231
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4150
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_17_spg123

Decomposition

TmAl3 TmAl2 TmH2

Computed at

2025-04-10 19:47:38

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: agm096501037).

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 agm096501037
data_agm096501037
_cell_length_a     3.85290
_cell_length_b     4.42986
_cell_length_c     7.72333
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       131.82053
_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
  Tm2 Tm 0.00000 0.50000 0.00000 1.00000
  Al1 Al 0.50000 0.50000 0.33112 1.00000
  Al2 Al 0.50000 0.00000 0.83673 1.00000
  Al3 Al 0.50000 0.00000 0.16327 1.00000
  Al4 Al 0.50000 0.50000 0.66888 1.00000
  H1 H 0.50000 0.00000 0.50000 1.00000
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