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Tm6Cd2Pt

Alexandria ALEX

Alex-ID: agm003487629 · Space group: P2_1/c (#14)

Basic Information

Formula
Tm6Cd2Pt
Alex-ID
agm003487629
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
508.93
ų
Cell a
6.7162
Å
Cell b
7.3582
Å
Cell c
10.3055
Å
α angle
90.00
°
β angle
87.84
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6Cd2Pt
Tm
12.00 · 66.7%
Cd
4.00 · 22.2%
Pt
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1734
eV/atom
Formation energy
-0.3125
eV/atom
Corrected total energy
-75.1538
eV
Raw total energy
-75.1538
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0339
eV
DOS at Fermi level
17.3138
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_647_spg14

Decomposition

Tm2Cd Tm4CdPt

Computed at

2022-02-23 18:13:25.413239

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: agm003487629).

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 agm003487629
data_agm003487629
_cell_length_a     6.71620
_cell_length_b     7.35821
_cell_length_c     10.30554
_cell_angle_alpha  90.00000
_cell_angle_beta   87.84031
_cell_angle_gamma  90.00000
_cell_volume       508.92968
_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 0.88524 0.99158 0.24476 1.00000
  Tm2 Tm 0.81546 0.67555 0.54343 1.00000
  Tm3 Tm 0.84115 0.69813 0.96066 1.00000
  Tm4 Tm 0.65885 0.19813 0.53934 1.00000
  Tm5 Tm 0.68454 0.17555 0.95657 1.00000
  Tm6 Tm 0.61476 0.49158 0.25524 1.00000
  Tm7 Tm 0.11476 0.00842 0.75524 1.00000
  Tm8 Tm 0.18454 0.32445 0.45657 1.00000
  Tm9 Tm 0.15885 0.30187 0.03934 1.00000
  Tm10 Tm 0.34115 0.80187 0.46066 1.00000
  Tm11 Tm 0.31546 0.82445 0.04343 1.00000
  Tm12 Tm 0.38524 0.50842 0.74476 1.00000
  Cd1 Cd 0.93827 0.40083 0.74871 1.00000
  Cd2 Cd 0.56173 0.90083 0.75129 1.00000
  Cd3 Cd 0.43827 0.09917 0.24871 1.00000
  Cd4 Cd 0.06173 0.59917 0.25129 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Pt2 Pt 0.00000 0.00000 0.50000 1.00000
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