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Tm6Cu2Ru3Pt

Alexandria ALEX

Alex-ID: agm039657142 · Space group: P2/m (#10)

Basic Information

Formula
Tm6Cu2Ru3Pt
Alex-ID
agm039657142
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
235.39
ų
Cell a
7.6578
Å
Cell b
3.3812
Å
Cell c
9.6484
Å
α angle
90.00
°
β angle
109.57
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6Cu2Ru3Pt
Tm
6.00 · 50.0%
Cu
2.00 · 16.7%
Ru
3.00 · 25.0%
Pt
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0005
eV/atom
Formation energy
-0.5805
eV/atom
Corrected total energy
-76.0299
eV
Raw total energy
-76.0299
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
5.6616
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3D6_182_spg12

Decomposition

Tm4CuRu2Pt Tm2CuPt Tm3CuRu2

Computed at

2025-01-17 21:54:13

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: agm039657142).

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 agm039657142
data_agm039657142
_cell_length_a     7.65780
_cell_length_b     3.38119
_cell_length_c     9.64835
_cell_angle_alpha  90.00000
_cell_angle_beta   109.56670
_cell_angle_gamma  90.00000
_cell_volume       235.39368
_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 0.66106 0.00000 0.42033 1.00000
  Tm2 Tm 0.32370 0.00000 0.08812 1.00000
  Tm3 Tm 0.33894 0.00000 0.57967 1.00000
  Tm4 Tm 0.99460 0.00000 0.75201 1.00000
  Tm5 Tm 0.00540 0.00000 0.24799 1.00000
  Tm6 Tm 0.67630 0.00000 0.91188 1.00000
  Cu1 Cu 0.66065 0.50000 0.16381 1.00000
  Cu2 Cu 0.33935 0.50000 0.83619 1.00000
  Ru1 Ru 0.00000 0.50000 0.00000 1.00000
  Ru2 Ru 0.66751 0.50000 0.66666 1.00000
  Ru3 Ru 0.33249 0.50000 0.33334 1.00000
  Pt1 Pt 0.00000 0.50000 0.50000 1.00000
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