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HEAS Data Platform · Materials Science Database

Tm3Al12Ni

Alexandria ALEX

Alex-ID: agm005897367 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Tm3Al12Ni
Alex-ID
agm005897367
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
282.51
ų
Cell a
4.1581
Å
Cell b
4.1581
Å
Cell c
16.3392
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3Al12Ni
Tm
3.00 · 18.8%
Al
12.00 · 75.0%
Ni
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0716
eV/atom
Formation energy
-0.3426
eV/atom
Corrected total energy
-69.6263
eV
Raw total energy
-69.6263
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3041
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C12_5_spg123

Decomposition

Tm3Al19Ni5 TmAl3 Al

Computed at

2023-07-19 09:58:05.172376

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: agm005897367).

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 agm005897367
data_agm005897367
_cell_length_a     4.15814
_cell_length_b     4.15814
_cell_length_c     16.33916
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       282.50669
_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 0.23854 1.00000
  Tm2 Tm 0.00000 0.00000 0.50000 1.00000
  Tm3 Tm 0.00000 0.00000 0.76146 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  Al2 Al 0.50000 0.50000 0.23859 1.00000
  Al3 Al 0.50000 0.50000 0.50000 1.00000
  Al4 Al 0.50000 0.50000 0.76141 1.00000
  Al5 Al 0.50000 0.00000 0.10416 1.00000
  Al6 Al 0.50000 0.00000 0.36895 1.00000
  Al7 Al 0.50000 0.00000 0.63105 1.00000
  Al8 Al 0.50000 0.00000 0.89584 1.00000
  Al9 Al 0.00000 0.50000 0.10416 1.00000
  Al10 Al 0.00000 0.50000 0.36895 1.00000
  Al11 Al 0.00000 0.50000 0.63105 1.00000
  Al12 Al 0.00000 0.50000 0.89584 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
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