Navigation

HEAS Data Platform · Materials Science Database

Tm12AlCd6

Alexandria ALEX

Alex-ID: agm003689350 · Space group: R-3 (#148)

Basic Information

Formula
Tm12AlCd6
Alex-ID
agm003689350
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
497.12
ų
Cell a
8.8623
Å
Cell b
8.8623
Å
Cell c
8.8623
Å
α angle
111.26
°
β angle
111.26
°
γ angle
111.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm12AlCd6
Tm
12.00 · 63.2%
Al
1.00 · 5.3%
Cd
6.00 · 31.6%

Energy & Stability

Energy above hull
0.1222
eV/atom
Formation energy
-0.1240
eV/atom
Corrected total energy
-65.3009
eV
Raw total energy
-65.3009
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.0766
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_30_spg148

Decomposition

Tm3Cd2 Tm2Cd Tm2Al

Computed at

2022-04-11 14:13:57.316452

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: agm003689350).

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 agm003689350
data_agm003689350
_cell_length_a     8.86235
_cell_length_b     8.86235
_cell_length_c     8.86235
_cell_angle_alpha  111.26308
_cell_angle_beta   111.26308
_cell_angle_gamma  111.26308
_cell_volume       497.11736
_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 0.79809 0.67952 0.53301 1.00000
  Tm2 Tm 0.53301 0.79809 0.67952 1.00000
  Tm3 Tm 0.67952 0.53301 0.79809 1.00000
  Tm4 Tm 0.20191 0.32048 0.46699 1.00000
  Tm5 Tm 0.46699 0.20191 0.32048 1.00000
  Tm6 Tm 0.32048 0.46699 0.20191 1.00000
  Tm7 Tm 0.89669 0.83914 0.26304 1.00000
  Tm8 Tm 0.16086 0.73696 0.10331 1.00000
  Tm9 Tm 0.73696 0.10331 0.16086 1.00000
  Tm10 Tm 0.10331 0.16086 0.73696 1.00000
  Tm11 Tm 0.83914 0.26304 0.89669 1.00000
  Tm12 Tm 0.26304 0.89669 0.83914 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.63994 0.94371 0.42172 1.00000
  Cd2 Cd 0.57828 0.36006 0.05629 1.00000
  Cd3 Cd 0.05629 0.57828 0.36006 1.00000
  Cd4 Cd 0.36006 0.05629 0.57828 1.00000
  Cd5 Cd 0.42172 0.63994 0.94371 1.00000
  Cd6 Cd 0.94371 0.42172 0.63994 1.00000
Get direct link