Navigation

HEAS Data Platform · Materials Science Database

Pm6Ge5Pt

Alexandria ALEX

Alex-ID: agm003674964 · Space group: C2/m (#12)

Basic Information

Formula
Pm6Ge5Pt
Alex-ID
agm003674964
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
328.60
ų
Cell a
7.3195
Å
Cell b
7.4106
Å
Cell c
7.4299
Å
α angle
60.09
°
β angle
80.26
°
γ angle
70.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6Ge5Pt
Pm
6.00 · 50.0%
Ge
5.00 · 41.7%
Pt
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2260
eV/atom
Formation energy
-0.6886
eV/atom
Corrected total energy
-65.9417
eV
Raw total energy
-65.9417
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0463
eV
DOS at Fermi level
8.6773
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_8_spg12

Decomposition

PmGe PmPt

Computed at

2022-04-09 21:22:28.814905

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: agm003674964).

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 agm003674964
data_agm003674964
_cell_length_a     7.31949
_cell_length_b     7.41062
_cell_length_c     7.42988
_cell_angle_alpha  60.08571
_cell_angle_beta   80.25858
_cell_angle_gamma  70.16678
_cell_volume       328.59838
_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 0.74971 0.08303 0.32654 1.00000
  Pm2 Pm 0.25029 0.59043 0.32654 1.00000
  Pm3 Pm 0.24478 0.24223 1.00000 1.00000
  Pm4 Pm 0.75522 0.75777 0.00000 1.00000
  Pm5 Pm 0.74971 0.40957 0.67346 1.00000
  Pm6 Pm 0.25029 0.91697 0.67346 1.00000
  Ge1 Ge 0.50000 0.16744 0.66512 1.00000
  Ge2 Ge 0.00000 0.33291 0.33419 1.00000
  Ge3 Ge 0.50000 0.50000 0.00000 1.00000
  Ge4 Ge 1.00000 0.66709 0.66581 1.00000
  Ge5 Ge 0.50000 0.83256 0.33488 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
Get direct link