Tm3(Zn2Pt)4

Alexandria ALEX

Alex-ID: agm078185014 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula

Tm3(Zn2Pt)4

Alex-ID

agm078185014

Elements

Sites

Space group

Fm-3m (#225)

Crystal system

cubic

Volume

512.59

Å³

Cell a

8.9832

Cell b

8.9832

Cell c

8.9832

α angle

60.00

β angle

60.00

γ angle

60.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Tm3(Zn2Pt)4

6.00 · 20.0%

16.00 · 53.3%

8.00 · 26.7%

Energy & Stability

Energy above hull

0.0167

eV/atom

Formation energy

-0.6878

eV/atom

Corrected total energy

-116.6196

Raw total energy

-116.6196

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

18.4808

Total magnetisation

-0.0001

μB

Additional Information

Prototype ID

A3B4C8_161_spg139

Decomposition

Zn11Pt2 TmZnPt Zn3Pt

Computed at

2025-01-10 10:07:40

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: agm078185014).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm078185014
data_agm078185014
_cell_length_a     8.98316
_cell_length_b     8.98316
_cell_length_c     8.98316
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       512.59200
_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 0.21796 0.21796 0.78204 1.00000
  Tm2 Tm 0.78204 0.78204 0.21796 1.00000
  Tm3 Tm 0.78204 0.21796 0.21796 1.00000
  Tm4 Tm 0.21796 0.78204 0.78204 1.00000
  Tm5 Tm 0.21796 0.78204 0.21796 1.00000
  Tm6 Tm 0.78204 0.21796 0.78204 1.00000
  Zn1 Zn 0.16826 0.16826 0.16826 1.00000
  Zn2 Zn 0.83174 0.83174 0.83174 1.00000
  Zn3 Zn 0.50478 0.83174 0.83174 1.00000
  Zn4 Zn 0.49522 0.16826 0.16826 1.00000
  Zn5 Zn 0.16826 0.16826 0.49522 1.00000
  Zn6 Zn 0.83174 0.83174 0.50478 1.00000
  Zn7 Zn 0.83174 0.50478 0.83174 1.00000
  Zn8 Zn 0.16826 0.49522 0.16826 1.00000
  Zn9 Zn 0.37751 0.37751 0.86747 1.00000
  Zn10 Zn 0.62249 0.62249 0.13253 1.00000
  Zn11 Zn 0.62249 0.13253 0.62249 1.00000
  Zn12 Zn 0.37751 0.86747 0.37751 1.00000
  Zn13 Zn 0.37751 0.37751 0.37751 1.00000
  Zn14 Zn 0.62249 0.62249 0.62249 1.00000
  Zn15 Zn 0.13253 0.62249 0.62249 1.00000
  Zn16 Zn 0.86747 0.37751 0.37751 1.00000
  Pt1 Pt 0.50000 0.00000 0.00000 1.00000
  Pt2 Pt 0.50000 0.00000 0.50000 1.00000
  Pt3 Pt 0.00000 0.50000 0.50000 1.00000
  Pt4 Pt 0.00000 0.50000 0.00000 1.00000
  Pt5 Pt 0.50000 0.50000 0.00000 1.00000
  Pt6 Pt 0.00000 0.00000 0.50000 1.00000
  Pt7 Pt 0.00000 0.00000 0.00000 1.00000
  Pt8 Pt 0.50000 0.50000 0.50000 1.00000

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