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TmPd12Pt7

Alexandria ALEX

Alex-ID: agm003701802 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
TmPd12Pt7
Alex-ID
agm003701802
Elements
3
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
321.36
ų
Cell a
6.9929
Å
Cell b
6.9929
Å
Cell c
6.9929
Å
α angle
100.73
°
β angle
100.73
°
γ angle
100.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmPd12Pt7
Tm
1.00 · 5.0%
Pd
12.00 · 60.0%
Pt
7.00 · 35.0%

Energy & Stability

Energy above hull
0.1379
eV/atom
Formation energy
-0.0904
eV/atom
Corrected total energy
-111.2103
eV
Raw total energy
-111.2103
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
37.1088
Total magnetisation
-0.0024
μB

Additional Information

Prototype ID

AB7C12_24_spg148

Decomposition

Pd3Pt2 TmPt3 Pd

Computed at

2022-04-13 20:01:55.889669

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: agm003701802).

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 agm003701802
data_agm003701802
_cell_length_a     6.99292
_cell_length_b     6.99292
_cell_length_c     6.99292
_cell_angle_alpha  100.72838
_cell_angle_beta   100.72838
_cell_angle_gamma  100.72838
_cell_volume       321.35837
_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
  Pd1 Pd 0.99987 0.26300 0.73750 1.00000
  Pd2 Pd 0.73700 0.26250 0.00013 1.00000
  Pd3 Pd 0.60367 0.17123 0.60385 1.00000
  Pd4 Pd 0.82877 0.39615 0.39633 1.00000
  Pd5 Pd 0.26250 0.00013 0.73700 1.00000
  Pd6 Pd 0.39615 0.39633 0.82877 1.00000
  Pd7 Pd 0.60385 0.60367 0.17123 1.00000
  Pd8 Pd 0.73750 0.99987 0.26300 1.00000
  Pd9 Pd 0.17123 0.60385 0.60367 1.00000
  Pd10 Pd 0.39633 0.82877 0.39615 1.00000
  Pd11 Pd 0.26300 0.73750 0.99987 1.00000
  Pd12 Pd 0.00013 0.73700 0.26250 1.00000
  Pt1 Pt 0.83190 0.57767 0.83258 1.00000
  Pt2 Pt 0.42233 0.16742 0.16810 1.00000
  Pt3 Pt 0.16742 0.16810 0.42233 1.00000
  Pt4 Pt 0.50000 0.50000 0.50000 1.00000
  Pt5 Pt 0.83258 0.83190 0.57767 1.00000
  Pt6 Pt 0.57767 0.83258 0.83190 1.00000
  Pt7 Pt 0.16810 0.42233 0.16742 1.00000
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