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Tm2Al3Cd

Alexandria ALEX

Alex-ID: agm032500474 · Space group: R-3m (#166)

Basic Information

Formula
Tm2Al3Cd
Alex-ID
agm032500474
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
124.03
ų
Cell a
5.5972
Å
Cell b
5.5972
Å
Cell c
5.5976
Å
α angle
60.01
°
β angle
119.99
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Al3Cd
Tm
2.00 · 33.3%
Al
3.00 · 50.0%
Cd
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0592
eV/atom
Formation energy
-0.3919
eV/atom
Corrected total energy
-23.4546
eV
Raw total energy
-23.4546
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
4.4813
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

TmCd2 TmAl2

Computed at

2025-04-13 14:52:29

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: agm032500474).

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 agm032500474
data_agm032500474
_cell_length_a     5.59716
_cell_length_b     5.59716
_cell_length_c     5.59756
_cell_angle_alpha  60.00908
_cell_angle_beta   119.99092
_cell_angle_gamma  119.98411
_cell_volume       124.03110
_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 0.62275 0.37725 0.36846 1.00000
  Tm2 Tm 0.37725 0.62275 0.63154 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.00000 0.50000 0.00000 1.00000
  Al3 Al 0.50000 0.00000 0.00000 1.00000
  Cd1 Cd 0.00000 0.00000 0.50000 1.00000
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