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HEAS Data Platform · Materials Science Database

Tm3NiPt2Pb3

Alexandria ALEX

Alex-ID: agm032133260 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Tm3NiPt2Pb3
Alex-ID
agm032133260
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
196.43
ų
Cell a
7.7206
Å
Cell b
7.7206
Å
Cell c
3.8052
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3NiPt2Pb3
Tm
3.00 · 33.3%
Ni
1.00 · 11.1%
Pt
2.00 · 22.2%
Pb
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7330
eV/atom
Corrected total energy
-49.0961
eV
Raw total energy
-49.0961
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4494
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_0_spg189

Decomposition

Tm3NiPt2Pb3

Computed at

2025-01-26 09:19:35

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: agm032133260).

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 agm032133260
data_agm032133260
_cell_length_a     7.72063
_cell_length_b     7.72063
_cell_length_c     3.80518
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       196.43120
_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 0.59458 0.00000 0.50000 1.00000
  Tm2 Tm 0.00000 0.59458 0.50000 1.00000
  Tm3 Tm 0.40542 0.40542 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  Pt1 Pt 0.66667 0.33333 0.00000 1.00000
  Pt2 Pt 0.33333 0.66667 0.00000 1.00000
  Pb1 Pb 0.74576 0.74576 0.00000 1.00000
  Pb2 Pb 0.00000 0.25424 0.00000 1.00000
  Pb3 Pb 0.25424 0.00000 0.00000 1.00000
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