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Tm6Al3Co4SnIr

Alexandria ALEX

Alex-ID: agm010630541 · Space group: P-6m2 (#187)

Basic Information

Formula
Tm6Al3Co4SnIr
Alex-ID
agm010630541
Elements
5
Sites
15
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
296.23
ų
Cell a
9.2355
Å
Cell b
9.2355
Å
Cell c
4.0104
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6Al3Co4SnIr
Tm
6.00 · 40.0%
Al
3.00 · 20.0%
Co
4.00 · 26.7%
Sn
1.00 · 6.7%
Ir
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0246
eV/atom
Formation energy
-0.5742
eV/atom
Corrected total energy
-88.0372
eV
Raw total energy
-88.0372
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
13.3401
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

ABC3D4E6_5_spg187

Decomposition

Tm5Sn3 Tm2AlCo2 TmAlIr AlCo Tm5Ir3

Computed at

2025-01-03 22:35:45

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: agm010630541).

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 agm010630541
data_agm010630541
_cell_length_a     9.23548
_cell_length_b     9.23548
_cell_length_c     4.01037
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       296.23314
_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 0.67993 0.83996 0.00000 1.00000
  Tm2 Tm 0.16004 0.83996 0.00000 1.00000
  Tm3 Tm 0.16004 0.32007 0.00000 1.00000
  Tm4 Tm 0.41112 0.20556 0.50000 1.00000
  Tm5 Tm 0.79444 0.20556 0.50000 1.00000
  Tm6 Tm 0.79444 0.58888 0.50000 1.00000
  Al1 Al 0.13383 0.56692 0.50000 1.00000
  Al2 Al 0.43308 0.56692 0.50000 1.00000
  Al3 Al 0.43308 0.86617 0.50000 1.00000
  Co1 Co 0.33333 0.66667 0.00000 1.00000
  Co2 Co 0.97074 0.48537 0.00000 1.00000
  Co3 Co 0.51463 0.48537 0.00000 1.00000
  Co4 Co 0.51463 0.02926 0.00000 1.00000
  Sn1 Sn 0.00000 0.00000 0.50000 1.00000
  Ir1 Ir 0.66667 0.33333 0.00000 1.00000
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