Navigation

HEAS Data Platform · Materials Science Database

Tm4ZnPtAu2

Alexandria ALEX

Alex-ID: agm014227528 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Tm4ZnPtAu2
Alex-ID
agm014227528
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
174.65
ų
Cell a
8.6443
Å
Cell b
8.6443
Å
Cell c
8.6443
Å
α angle
33.44
°
β angle
33.44
°
γ angle
33.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4ZnPtAu2
Tm
4.00 · 50.0%
Zn
1.00 · 12.5%
Pt
1.00 · 12.5%
Au
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0155
eV/atom
Formation energy
-0.8644
eV/atom
Corrected total energy
-38.7218
eV
Raw total energy
-38.7218
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0501
eV
DOS at Fermi level
5.3628
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_936_spg5

Decomposition

Tm3Zn2Pt Tm4PtAu3 TmAu

Computed at

2025-03-13 03:45:32

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: agm014227528).

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 agm014227528
data_agm014227528
_cell_length_a     8.64435
_cell_length_b     8.64435
_cell_length_c     8.64435
_cell_angle_alpha  33.43662
_cell_angle_beta   33.43662
_cell_angle_gamma  33.43662
_cell_volume       174.65433
_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 0.62018 0.62018 0.62018 1.00000
  Tm2 Tm 0.12879 0.12879 0.12879 1.00000
  Tm3 Tm 0.87121 0.87121 0.87121 1.00000
  Tm4 Tm 0.37982 0.37982 0.37982 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.50000 0.50000 0.50000 1.00000
  Au1 Au 0.25928 0.25928 0.25928 1.00000
  Au2 Au 0.74072 0.74072 0.74072 1.00000
Get direct link