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Tm(ScPt)2

Alexandria ALEX

Alex-ID: agm012604151 · Space group: C2/m (#12)

Basic Information

Formula
Tm(ScPt)2
Alex-ID
agm012604151
Elements
3
Sites
5
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
108.95
ų
Cell a
5.9719
Å
Cell b
5.9719
Å
Cell c
4.6206
Å
α angle
79.45
°
β angle
79.45
°
γ angle
42.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm(ScPt)2
Tm
1.00 · 20.0%
Sc
2.00 · 40.0%
Pt
2.00 · 40.0%

Energy & Stability

Energy above hull
0.1546
eV/atom
Formation energy
-0.9539
eV/atom
Corrected total energy
-34.0803
eV
Raw total energy
-34.0803
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1446
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

Sc2Pt TmPt

Computed at

2024-06-01 13:46:50.470575

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: agm012604151).

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 agm012604151
data_agm012604151
_cell_length_a     5.97188
_cell_length_b     5.97188
_cell_length_c     4.62055
_cell_angle_alpha  79.45291
_cell_angle_beta   79.45291
_cell_angle_gamma  42.39960
_cell_volume       108.95125
_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 0.50000 1.00000
  Sc1 Sc 0.74060 0.74060 0.25022 1.00000
  Sc2 Sc 0.25940 0.25940 0.74978 1.00000
  Pt1 Pt 0.60986 0.60986 0.81248 1.00000
  Pt2 Pt 0.39014 0.39014 0.18752 1.00000
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