Ag(GePt2)2

Alexandria ALEX

Alex-ID: agm005945127 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula

Ag(GePt2)2

Alex-ID

agm005945127

Elements

Sites

Space group

Pnma (#62)

Crystal system

orthorhombic

Volume

460.70

Å³

Cell a

4.0409

Cell b

6.5407

Cell c

17.4306

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ag(GePt2)2

8.00 · 28.6%

16.00 · 57.1%

4.00 · 14.3%

Energy & Stability

Energy above hull

0.0552

eV/atom

Formation energy

-0.2749

eV/atom

Corrected total energy

-153.4502

Raw total energy

-153.4501

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0415

DOS at Fermi level

5.4729

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C4_2829_spg62

Decomposition

GePt2 Ag

Computed at

2023-09-25 05:04:06

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: agm005945127).

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 agm005945127
data_agm005945127
_cell_length_a     4.04091
_cell_length_b     6.54070
_cell_length_c     17.43064
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       460.69843
_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
  Ge1 Ge 0.25000 0.78890 0.53575 1.00000
  Ge2 Ge 0.75000 0.21110 0.46425 1.00000
  Ge3 Ge 0.75000 0.28890 0.96425 1.00000
  Ge4 Ge 0.25000 0.71110 0.03575 1.00000
  Ge5 Ge 0.25000 0.86596 0.80987 1.00000
  Ge6 Ge 0.75000 0.13404 0.19013 1.00000
  Ge7 Ge 0.75000 0.36596 0.69013 1.00000
  Ge8 Ge 0.25000 0.63404 0.30987 1.00000
  Pt1 Pt 0.25000 0.16671 0.72116 1.00000
  Pt2 Pt 0.75000 0.83329 0.27884 1.00000
  Pt3 Pt 0.75000 0.66671 0.77884 1.00000
  Pt4 Pt 0.25000 0.33329 0.22116 1.00000
  Pt5 Pt 0.25000 0.61484 0.66556 1.00000
  Pt6 Pt 0.75000 0.38516 0.33444 1.00000
  Pt7 Pt 0.75000 0.11484 0.83444 1.00000
  Pt8 Pt 0.25000 0.88516 0.16556 1.00000
  Pt9 Pt 0.25000 0.16646 0.55695 1.00000
  Pt10 Pt 0.75000 0.83354 0.44305 1.00000
  Pt11 Pt 0.75000 0.66646 0.94305 1.00000
  Pt12 Pt 0.25000 0.33354 0.05695 1.00000
  Pt13 Pt 0.25000 0.48794 0.44161 1.00000
  Pt14 Pt 0.75000 0.51206 0.55839 1.00000
  Pt15 Pt 0.75000 0.98794 0.05839 1.00000
  Pt16 Pt 0.25000 0.01206 0.94161 1.00000
  Ag1 Ag 0.75000 0.93084 0.64481 1.00000
  Ag2 Ag 0.25000 0.06916 0.35519 1.00000
  Ag3 Ag 0.25000 0.43084 0.85519 1.00000
  Ag4 Ag 0.75000 0.56916 0.14481 1.00000

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