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Tm2Cu3Pt

Alexandria ALEX

Alex-ID: agm003427823 · Space group: Fmmm (#69)

Basic Information

Formula
Tm2Cu3Pt
Alex-ID
agm003427823
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
218.42
ų
Cell a
5.4641
Å
Cell b
5.4641
Å
Cell c
8.6262
Å
α angle
112.71
°
β angle
112.71
°
γ angle
77.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Cu3Pt
Tm
4.00 · 33.3%
Cu
6.00 · 50.0%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0760
eV/atom
Formation energy
-0.5027
eV/atom
Corrected total energy
-61.0540
eV
Raw total energy
-61.0540
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0182
eV
DOS at Fermi level
7.2925
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_194_spg69

Decomposition

Tm2CuPt Tm2Cu7 TmPt

Computed at

2022-02-13 00:00:32.794293

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: agm003427823).

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 agm003427823
data_agm003427823
_cell_length_a     5.46413
_cell_length_b     5.46413
_cell_length_c     8.62618
_cell_angle_alpha  112.70968
_cell_angle_beta   112.70968
_cell_angle_gamma  77.35293
_cell_volume       218.42281
_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 0.75000 0.25000 0.50000 1.00000
  Tm2 Tm 0.74771 0.25229 0.00000 1.00000
  Tm3 Tm 0.25000 0.75000 0.50000 1.00000
  Tm4 Tm 0.25229 0.74771 0.00000 1.00000
  Cu1 Cu 0.83789 0.83789 0.16118 1.00000
  Cu2 Cu 0.67671 0.67671 0.83882 1.00000
  Cu3 Cu 0.16211 0.16211 0.83882 1.00000
  Cu4 Cu 0.32329 0.32329 0.16118 1.00000
  Cu5 Cu 0.16319 0.16319 0.32638 1.00000
  Cu6 Cu 0.83681 0.83681 0.67362 1.00000
  Pt1 Pt 0.66622 0.66622 0.33244 1.00000
  Pt2 Pt 0.33378 0.33378 0.66756 1.00000
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