Pm3Ge5Pt6

Alexandria ALEX

Alex-ID: agm005698461 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula

Pm3Ge5Pt6

Alex-ID

agm005698461

Elements

Sites

Space group

Pmmn (#59)

Crystal system

orthorhombic

Volume

536.02

Å³

Cell a

4.2004

Cell b

9.8146

Cell c

13.0024

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Pm3Ge5Pt6

6.00 · 21.4%

10.00 · 35.7%

12.00 · 42.9%

Energy & Stability

Energy above hull

0.0399

eV/atom

Formation energy

-0.8886

eV/atom

Corrected total energy

-172.6158

Raw total energy

-172.6158

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

13.6407

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A3B5C6_15_spg59

Decomposition

PmGePt2 Pm(GePt)2

Computed at

2023-06-30 10:17:32.326719

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: agm005698461).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005698461
data_agm005698461
_cell_length_a     4.20035
_cell_length_b     9.81464
_cell_length_c     13.00237
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       536.02174
_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 0.24582 0.66842 1.00000
  Pm2 Pm 0.50000 0.75418 0.16842 1.00000
  Pm3 Pm 0.50000 0.75418 0.83158 1.00000
  Pm4 Pm 0.00000 0.25722 0.00000 1.00000
  Pm5 Pm 0.50000 0.74278 0.50000 1.00000
  Pm6 Pm 0.00000 0.24582 0.33158 1.00000
  Ge1 Ge 0.00000 0.53700 0.88355 1.00000
  Ge2 Ge 0.00000 0.85159 0.66763 1.00000
  Ge3 Ge 0.00000 0.84472 0.00000 1.00000
  Ge4 Ge 0.50000 0.46300 0.61645 1.00000
  Ge5 Ge 0.50000 0.15528 0.50000 1.00000
  Ge6 Ge 0.00000 0.53700 0.11645 1.00000
  Ge7 Ge 0.50000 0.46300 0.38355 1.00000
  Ge8 Ge 0.00000 0.85159 0.33237 1.00000
  Ge9 Ge 0.50000 0.14841 0.83237 1.00000
  Ge10 Ge 0.50000 0.14841 0.16763 1.00000
  Pt1 Pt 0.00000 0.00728 0.83370 1.00000
  Pt2 Pt 0.50000 0.99272 0.66630 1.00000
  Pt3 Pt 0.50000 0.40123 0.80587 1.00000
  Pt4 Pt 0.50000 0.51239 0.00000 1.00000
  Pt5 Pt 0.00000 0.48761 0.50000 1.00000
  Pt6 Pt 0.00000 0.59877 0.69413 1.00000
  Pt7 Pt 0.00000 0.59877 0.30587 1.00000
  Pt8 Pt 0.50000 0.00256 0.00000 1.00000
  Pt9 Pt 0.00000 0.00728 0.16630 1.00000
  Pt10 Pt 0.50000 0.40123 0.19413 1.00000
  Pt11 Pt 0.00000 0.99744 0.50000 1.00000
  Pt12 Pt 0.50000 0.99272 0.33370 1.00000

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