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Tm(BeAl)2

Alexandria ALEX

Alex-ID: agm013670150 · Space group: I4/mmm (#139)

Basic Information

Formula
Tm(BeAl)2
Alex-ID
agm013670150
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
76.80
ų
Cell a
5.8143
Å
Cell b
5.8143
Å
Cell c
5.8143
Å
α angle
141.13
°
β angle
141.13
°
γ angle
56.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm(BeAl)2
Tm
1.00 · 20.0%
Be
2.00 · 40.0%
Al
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0456
eV/atom
Formation energy
-0.3046
eV/atom
Corrected total energy
-20.9379
eV
Raw total energy
-20.9379
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5448
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

TmAl3 TmBe13 TmAl2

Computed at

2025-04-16 12:40:57

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: agm013670150).

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 agm013670150
data_agm013670150
_cell_length_a     5.81429
_cell_length_b     5.81429
_cell_length_c     5.81429
_cell_angle_alpha  141.13140
_cell_angle_beta   141.13140
_cell_angle_gamma  56.13939
_cell_volume       76.80264
_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 0.00000 1.00000
  Be1 Be 0.60340 0.60340 0.00000 1.00000
  Be2 Be 0.39660 0.39660 0.00000 1.00000
  Al1 Al 0.25000 0.75000 0.50000 1.00000
  Al2 Al 0.75000 0.25000 0.50000 1.00000
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