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Pm2Ge5Pt

Alexandria ALEX

Alex-ID: agm003468151 · Space group: I4mm (#107)

Basic Information

Formula
Pm2Ge5Pt
Alex-ID
agm003468151
Elements
3
Sites
8
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
171.45
ų
Cell a
5.9740
Å
Cell b
5.9740
Å
Cell c
6.3978
Å
α angle
117.84
°
β angle
117.84
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Ge5Pt
Pm
2.00 · 25.0%
Ge
5.00 · 62.5%
Pt
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1272
eV/atom
Formation energy
-0.5697
eV/atom
Corrected total energy
-43.2340
eV
Raw total energy
-43.2340
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2874
eV
DOS at Fermi level
1.9473
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_414_spg107

Decomposition

Pm3Ge5 PmGe2Pt Ge

Computed at

2022-03-23 20:24:49.226990

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: agm003468151).

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 agm003468151
data_agm003468151
_cell_length_a     5.97400
_cell_length_b     5.97400
_cell_length_c     6.39785
_cell_angle_alpha  117.84005
_cell_angle_beta   117.83999
_cell_angle_gamma  89.99893
_cell_volume       171.44908
_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 0.25156 0.75155 0.50307 1.00000
  Pm2 Pm 0.75155 0.25156 0.50307 1.00000
  Ge1 Ge 0.72571 0.25933 0.98507 1.00000
  Ge2 Ge 0.25932 0.25932 0.98505 1.00000
  Ge3 Ge 0.72568 0.72568 0.98510 1.00000
  Ge4 Ge 0.25933 0.72571 0.98507 1.00000
  Ge5 Ge 0.68792 0.68792 0.37579 1.00000
  Pt1 Pt 0.11593 0.11593 0.23180 1.00000
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