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Tm8Al2Fe

Alexandria ALEX

Alex-ID: agm003533979 · Space group: C2/m (#12)

Basic Information

Formula
Tm8Al2Fe
Alex-ID
agm003533979
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
275.95
ų
Cell a
5.2796
Å
Cell b
6.7220
Å
Cell c
8.8213
Å
α angle
111.43
°
β angle
107.41
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm8Al2Fe
Tm
8.00 · 72.7%
Al
2.00 · 18.2%
Fe
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0512
eV/atom
Formation energy
-0.1384
eV/atom
Corrected total energy
-53.2483
eV
Raw total energy
-53.2483
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0102
eV
DOS at Fermi level
9.4160
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C8_259_spg8

Decomposition

Tm8Al3Fe Tm6AlFe2 Tm

Computed at

2022-03-13 15:39:58.481191

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: agm003533979).

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 agm003533979
data_agm003533979
_cell_length_a     5.27958
_cell_length_b     6.72196
_cell_length_c     8.82130
_cell_angle_alpha  111.42882
_cell_angle_beta   107.41267
_cell_angle_gamma  90.00000
_cell_volume       275.95004
_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 0.39550 0.59779 0.79099 1.00000
  Tm2 Tm 0.64108 0.91591 0.28216 1.00000
  Tm3 Tm 0.80338 0.75062 0.60676 1.00000
  Tm4 Tm 0.98958 0.22974 0.97917 1.00000
  Tm5 Tm 0.19662 0.24938 0.39324 1.00000
  Tm6 Tm 0.35892 0.08409 0.71784 1.00000
  Tm7 Tm 0.60450 0.40221 0.20901 1.00000
  Tm8 Tm 0.01042 0.77026 0.02083 1.00000
  Al1 Al 0.81856 0.31003 0.63711 1.00000
  Al2 Al 0.18144 0.68997 0.36289 1.00000
  Fe1 Fe 0.50000 0.00000 0.00000 1.00000
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