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PrTm2Si2Pt7

Alexandria ALEX

Alex-ID: agm004591237 · Space group: C2/m (#12)

Basic Information

Formula
PrTm2Si2Pt7
Alex-ID
agm004591237
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
225.78
ų
Cell a
4.0613
Å
Cell b
4.0613
Å
Cell c
13.8667
Å
α angle
83.50
°
β angle
83.50
°
γ angle
89.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrTm2Si2Pt7
Pr
1.00 · 8.3%
Tm
2.00 · 16.7%
Si
2.00 · 16.7%
Pt
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1091
eV/atom
Formation energy
-1.0109
eV/atom
Corrected total energy
-79.3196
eV
Raw total energy
-79.3196
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7386
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_153_spg12

Decomposition

Tm4SiPt12 Tm3SiPt5 TmSiPt2 PrSiPt3

Computed at

2022-06-26 05:09:07.003621

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: agm004591237).

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 agm004591237
data_agm004591237
_cell_length_a     4.06127
_cell_length_b     4.06127
_cell_length_c     13.86670
_cell_angle_alpha  83.49799
_cell_angle_beta   83.49799
_cell_angle_gamma  89.26234
_cell_volume       225.78281
_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
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.87861 0.87861 0.35999 1.00000
  Tm2 Tm 0.12139 0.12139 0.64001 1.00000
  Si1 Si 0.60286 0.60286 0.73669 1.00000
  Si2 Si 0.39714 0.39714 0.26331 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Pt2 Pt 0.36003 0.36003 0.43147 1.00000
  Pt3 Pt 0.63997 0.63997 0.56853 1.00000
  Pt4 Pt 0.93252 0.43321 0.17039 1.00000
  Pt5 Pt 0.43321 0.93252 0.17039 1.00000
  Pt6 Pt 0.56679 0.06748 0.82961 1.00000
  Pt7 Pt 0.06748 0.56679 0.82961 1.00000
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