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TmSc2NiPt2

Alexandria ALEX

Alex-ID: agm047239749 · Space group: P-3m1 (#164)

Basic Information

Formula
TmSc2NiPt2
Alex-ID
agm047239749
Elements
4
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
110.40
ų
Cell a
4.6478
Å
Cell b
4.6478
Å
Cell c
5.9011
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmSc2NiPt2
Tm
1.00 · 16.7%
Sc
2.00 · 33.3%
Ni
1.00 · 16.7%
Pt
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0322
eV/atom
Formation energy
-0.9929
eV/atom
Corrected total energy
-41.0518
eV
Raw total energy
-41.0518
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7053
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D2_308_spg164

Decomposition

Sc3Ni2Pt Sc3NiPt2 TmPt

Computed at

2025-04-15 02:46:29

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: agm047239749).

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 agm047239749
data_agm047239749
_cell_length_a     4.64782
_cell_length_b     4.64782
_cell_length_c     5.90107
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       110.39777
_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 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.33333 0.66667 0.66059 1.00000
  Sc2 Sc 0.66667 0.33333 0.33941 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  Pt1 Pt 0.33333 0.66667 0.20339 1.00000
  Pt2 Pt 0.66667 0.33333 0.79661 1.00000
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