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Tm2Cu5Pt4

Alexandria ALEX

Alex-ID: agm003365313 · Space group: Fmmm (#69)

Basic Information

Formula
Tm2Cu5Pt4
Alex-ID
agm003365313
Elements
3
Sites
11
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
189.10
ų
Cell a
5.0993
Å
Cell b
5.0493
Å
Cell c
8.8827
Å
α angle
81.67
°
β angle
73.32
°
γ angle
59.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Cu5Pt4
Tm
2.00 · 18.2%
Cu
5.00 · 45.5%
Pt
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1665
eV/atom
Formation energy
-0.4726
eV/atom
Corrected total energy
-59.2936
eV
Raw total energy
-59.2936
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3845
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_154_spg69

Decomposition

Tm3Pt4 Tm2CuPt5 Cu

Computed at

2022-02-05 02:34:14.516160

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: agm003365313).

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 agm003365313
data_agm003365313
_cell_length_a     5.09932
_cell_length_b     5.04929
_cell_length_c     8.88272
_cell_angle_alpha  81.66619
_cell_angle_beta   73.31941
_cell_angle_gamma  59.67166
_cell_volume       189.10462
_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 0.86461 0.00000 0.27079 1.00000
  Tm2 Tm 0.13539 1.00000 0.72921 1.00000
  Cu1 Cu 0.50000 0.00000 0.00000 1.00000
  Cu2 Cu 0.00000 0.50000 0.00000 1.00000
  Cu3 Cu 0.50000 0.50000 0.00000 1.00000
  Cu4 Cu 0.25000 0.50000 0.50000 1.00000
  Cu5 Cu 0.75000 0.50000 0.50000 1.00000
  Pt1 Pt 0.46196 0.32959 0.74650 1.00000
  Pt2 Pt 0.53804 0.67041 0.25350 1.00000
  Pt3 Pt 0.20845 0.32959 0.25350 1.00000
  Pt4 Pt 0.79155 0.67041 0.74650 1.00000
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