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Tm6Al3Tc

Alexandria ALEX

Alex-ID: agm006089983 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Tm6Al3Tc
Alex-ID
agm006089983
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
470.51
ų
Cell a
5.0770
Å
Cell b
8.8277
Å
Cell c
11.1494
Å
α angle
109.68
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6Al3Tc
Tm
12.00 · 60.0%
Al
6.00 · 30.0%
Tc
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0644
eV/atom
Formation energy
-0.2605
eV/atom
Corrected total energy
-102.0738
eV
Raw total energy
-102.0738
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0107
eV
DOS at Fermi level
14.5395
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_322_spg11

Decomposition

Tm2Al3Tc Tm2Al Tm3Tc

Computed at

2023-09-07 03:25:37

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: agm006089983).

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 agm006089983
data_agm006089983
_cell_length_a     5.07698
_cell_length_b     8.82773
_cell_length_c     11.14943
_cell_angle_alpha  109.68066
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       470.50733
_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 0.25000 0.46689 0.08661 1.00000
  Tm2 Tm 0.75000 0.53311 0.91339 1.00000
  Tm3 Tm 0.25000 0.12825 0.15595 1.00000
  Tm4 Tm 0.75000 0.87175 0.84405 1.00000
  Tm5 Tm 0.25000 0.67279 0.66741 1.00000
  Tm6 Tm 0.75000 0.32721 0.33259 1.00000
  Tm7 Tm 0.25000 0.22920 0.49383 1.00000
  Tm8 Tm 0.75000 0.77080 0.50617 1.00000
  Tm9 Tm 0.25000 0.85161 0.32392 1.00000
  Tm10 Tm 0.75000 0.14839 0.67608 1.00000
  Tm11 Tm 0.25000 0.11062 0.86180 1.00000
  Tm12 Tm 0.75000 0.88938 0.13820 1.00000
  Al1 Al 0.25000 0.52620 0.37818 1.00000
  Al2 Al 0.75000 0.47380 0.62182 1.00000
  Al3 Al 0.25000 0.39825 0.77914 1.00000
  Al4 Al 0.75000 0.60175 0.22086 1.00000
  Al5 Al 0.25000 0.76512 0.96961 1.00000
  Al6 Al 0.75000 0.23488 0.03039 1.00000
  Tc1 Tc 0.25000 0.95894 0.59914 1.00000
  Tc2 Tc 0.75000 0.04106 0.40086 1.00000
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