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Tm3PtAu2

Alexandria ALEX

Alex-ID: agm036479151 · Space group: C2/m (#12)

Basic Information

Formula
Tm3PtAu2
Alex-ID
agm036479151
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
261.38
ų
Cell a
4.9647
Å
Cell b
7.8852
Å
Cell c
7.8762
Å
α angle
66.31
°
β angle
71.58
°
γ angle
71.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3PtAu2
Tm
6.00 · 50.0%
Pt
2.00 · 16.7%
Au
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0354
eV/atom
Formation energy
-1.0134
eV/atom
Corrected total energy
-64.2759
eV
Raw total energy
-64.2759
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0126
eV
DOS at Fermi level
7.6397
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2535_spg2

Decomposition

Tm4PtAu3 Tm2PtAu

Computed at

2025-04-15 10:41:46

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: agm036479151).

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 agm036479151
data_agm036479151
_cell_length_a     4.96470
_cell_length_b     7.88521
_cell_length_c     7.87625
_cell_angle_alpha  66.30534
_cell_angle_beta   71.57542
_cell_angle_gamma  71.51028
_cell_volume       261.37819
_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 0.41763 0.91852 0.24629 1.00000
  Tm2 Tm 0.24971 0.74117 0.75950 1.00000
  Tm3 Tm 0.58237 0.08148 0.75371 1.00000
  Tm4 Tm 0.91066 0.42033 0.75815 1.00000
  Tm5 Tm 0.08934 0.57967 0.24185 1.00000
  Tm6 Tm 0.75029 0.25883 0.24050 1.00000
  Pt1 Pt 0.66559 0.67229 0.99829 1.00000
  Pt2 Pt 0.33441 0.32771 0.00171 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.50000 0.50000 0.50000 1.00000
  Au3 Au 0.16535 0.16384 0.50587 1.00000
  Au4 Au 0.83465 0.83616 0.49413 1.00000
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