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Tm6Cd3CuAu2

Alexandria ALEX

Alex-ID: agm046660141 · Space group: C2/m (#12)

Basic Information

Formula
Tm6Cd3CuAu2
Alex-ID
agm046660141
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
282.28
ų
Cell a
7.9779
Å
Cell b
7.9779
Å
Cell c
8.9396
Å
α angle
57.62
°
β angle
122.38
°
γ angle
143.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6Cd3CuAu2
Tm
6.00 · 50.0%
Cd
3.00 · 25.0%
Cu
1.00 · 8.3%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0055
eV/atom
Formation energy
-0.4951
eV/atom
Corrected total energy
-46.2551
eV
Raw total energy
-46.2551
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4391
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_529_spg12

Decomposition

Tm4Cd3Au Tm2CdCu2 Tm2Au TmAu

Computed at

2025-02-25 03:08:16

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: agm046660141).

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 agm046660141
data_agm046660141
_cell_length_a     7.97789
_cell_length_b     7.97789
_cell_length_c     8.93961
_cell_angle_alpha  57.61506
_cell_angle_beta   122.38494
_cell_angle_gamma  143.04786
_cell_volume       282.28052
_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 0.42286 0.57714 0.26994 1.00000
  Tm2 Tm 0.24266 0.75734 0.73226 1.00000
  Tm3 Tm 0.57714 0.42286 0.73006 1.00000
  Tm4 Tm 0.08912 0.91088 0.27046 1.00000
  Tm5 Tm 0.75734 0.24266 0.26774 1.00000
  Tm6 Tm 0.91088 0.08912 0.72954 1.00000
  Cd1 Cd 0.16416 0.83584 0.99622 1.00000
  Cd2 Cd 0.83584 0.16416 0.00378 1.00000
  Cd3 Cd 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Au1 Au 0.33746 0.66254 0.50083 1.00000
  Au2 Au 0.66254 0.33746 0.49917 1.00000
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