Navigation

HEAS Data Platform · Materials Science Database

Tm6Zn3Pt2Au

Alexandria ALEX

Alex-ID: agm040713035 · Space group: C2/m (#12)

Basic Information

Formula
Tm6Zn3Pt2Au
Alex-ID
agm040713035
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
257.13
ų
Cell a
7.8724
Å
Cell b
7.8724
Å
Cell c
8.5245
Å
α angle
56.40
°
β angle
123.60
°
γ angle
143.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6Zn3Pt2Au
Tm
6.00 · 50.0%
Zn
3.00 · 25.0%
Pt
2.00 · 16.7%
Au
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0092
eV/atom
Formation energy
-0.7740
eV/atom
Corrected total energy
-55.4054
eV
Raw total energy
-55.4054
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8466
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_407_spg2

Decomposition

Tm3Zn2Pt Tm4PtAu3 Tm2PtAu

Computed at

2025-03-01 00:53:05

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: agm040713035).

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 agm040713035
data_agm040713035
_cell_length_a     7.87241
_cell_length_b     7.87241
_cell_length_c     8.52446
_cell_angle_alpha  56.39614
_cell_angle_beta   123.60386
_cell_angle_gamma  143.18751
_cell_volume       257.12894
_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 0.41760 0.58240 0.75318 1.00000
  Tm2 Tm 0.24973 0.75027 0.23989 1.00000
  Tm3 Tm 0.58240 0.41760 0.24682 1.00000
  Tm4 Tm 0.08916 0.91084 0.75767 1.00000
  Tm5 Tm 0.75027 0.24973 0.76011 1.00000
  Tm6 Tm 0.91084 0.08916 0.24233 1.00000
  Zn1 Zn 0.16664 0.83336 0.49785 1.00000
  Zn2 Zn 0.83336 0.16664 0.50215 1.00000
  Zn3 Zn 0.50000 0.50000 0.50000 1.00000
  Pt1 Pt 0.33672 0.66328 0.99888 1.00000
  Pt2 Pt 0.66328 0.33672 0.00112 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
Get direct link