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Tm3Cu3Pt

Alexandria ALEX

Alex-ID: agm005963372 · Space group: Cmcm (#63)

Basic Information

Formula
Tm3Cu3Pt
Alex-ID
agm005963372
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
272.82
ų
Cell a
3.8961
Å
Cell b
5.3437
Å
Cell c
14.0726
Å
α angle
90.00
°
β angle
90.00
°
γ angle
111.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3Cu3Pt
Tm
6.00 · 42.9%
Cu
6.00 · 42.9%
Pt
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0911
eV/atom
Formation energy
-0.4937
eV/atom
Corrected total energy
-70.8772
eV
Raw total energy
-70.8772
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
9.7657
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_63_spg63

Decomposition

Tm2CuPt TmCu2

Computed at

2023-08-04 22:39:14.787390

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: agm005963372).

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 agm005963372
data_agm005963372
_cell_length_a     3.89609
_cell_length_b     5.34369
_cell_length_c     14.07260
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  111.37993
_cell_volume       272.82270
_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 0.16976 0.33952 0.90619 1.00000
  Tm2 Tm 0.83024 0.66048 0.09381 1.00000
  Tm3 Tm 0.16976 0.33952 0.59381 1.00000
  Tm4 Tm 0.83024 0.66048 0.40619 1.00000
  Tm5 Tm 0.45266 0.90532 0.75000 1.00000
  Tm6 Tm 0.54734 0.09468 0.25000 1.00000
  Cu1 Cu 0.88596 0.77192 0.89507 1.00000
  Cu2 Cu 0.11404 0.22808 0.10493 1.00000
  Cu3 Cu 0.88596 0.77192 0.60493 1.00000
  Cu4 Cu 0.11404 0.22808 0.39507 1.00000
  Cu5 Cu 0.74202 0.48404 0.75000 1.00000
  Cu6 Cu 0.25798 0.51596 0.25000 1.00000
  Pt1 Pt 0.50000 0.00000 0.00000 1.00000
  Pt2 Pt 0.50000 0.00000 0.50000 1.00000
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