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Pm(GePt3)2

Alexandria ALEX

Alex-ID: agm005656942 · Space group: C2/m (#12)

Basic Information

Formula
Pm(GePt3)2
Alex-ID
agm005656942
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
165.70
ų
Cell a
5.3390
Å
Cell b
5.8659
Å
Cell c
5.8659
Å
α angle
66.37
°
β angle
81.57
°
γ angle
81.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(GePt3)2
Pm
1.00 · 11.1%
Ge
2.00 · 22.2%
Pt
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1713
eV/atom
Formation energy
-0.4762
eV/atom
Corrected total energy
-54.7989
eV
Raw total energy
-54.7989
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8515
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_652_spg12

Decomposition

Pm2GePt6 GePt2

Computed at

2023-07-07 06:18:15.390816

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: agm005656942).

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 agm005656942
data_agm005656942
_cell_length_a     5.33896
_cell_length_b     5.86588
_cell_length_c     5.86588
_cell_angle_alpha  66.36847
_cell_angle_beta   81.57342
_cell_angle_gamma  81.57341
_cell_volume       165.70029
_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
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.15125 0.62431 0.62431 1.00000
  Ge2 Ge 0.84875 0.37569 0.37569 1.00000
  Pt1 Pt 0.24879 0.06156 0.49367 1.00000
  Pt2 Pt 0.75121 0.93844 0.50633 1.00000
  Pt3 Pt 0.75121 0.50633 0.93844 1.00000
  Pt4 Pt 0.50000 0.74538 0.25463 1.00000
  Pt5 Pt 0.50000 0.25463 0.74538 1.00000
  Pt6 Pt 0.24879 0.49367 0.06156 1.00000
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