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HEAS Data Platform · Materials Science Database

Tm2Al

Alexandria ALEX

Alex-ID: agm002135652 · Space group: Ibam (#72)

Basic Information

Formula
Tm2Al
Alex-ID
agm002135652
Elements
2
Sites
6
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
157.11
ų
Cell a
6.0776
Å
Cell b
5.9549
Å
Cell c
5.9549
Å
α angle
82.55
°
β angle
59.37
°
γ angle
59.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Al
Tm
4.00 · 66.7%
Al
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0900
eV/atom
Formation energy
-0.2081
eV/atom
Corrected total energy
-26.6255
eV
Raw total energy
-26.6255
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2333
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_1_spg227

Decomposition

Tm2Al

Computed at

2018-05-22 09:29:42

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: agm002135652).

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 agm002135652
data_agm002135652
_cell_length_a     6.07765
_cell_length_b     5.95491
_cell_length_c     5.95491
_cell_angle_alpha  82.54805
_cell_angle_beta   59.37286
_cell_angle_gamma  59.37286
_cell_volume       157.11089
_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 0.64938 0.52883 0.17288 1.00000
  Tm2 Tm 0.85062 0.82712 0.47117 1.00000
  Tm3 Tm 0.35062 0.47117 0.82712 1.00000
  Tm4 Tm 0.14938 0.17288 0.52883 1.00000
  Al1 Al 0.25000 0.00014 0.99986 1.00000
  Al2 Al 0.75000 0.99986 0.00014 1.00000
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