Navigation

HEAS Data Platform · Materials Science Database

Pr2Ge6Pt

Alexandria ALEX

Alex-ID: agm005258564 · Space group: Amm2 (#38)

Basic Information

Formula
Pr2Ge6Pt
Alex-ID
agm005258564
Elements
3
Sites
9
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
196.77
ų
Cell a
11.3894
Å
Cell b
11.3894
Å
Cell c
4.2252
Å
α angle
90.00
°
β angle
90.00
°
γ angle
158.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Ge6Pt
Pr
2.00 · 22.2%
Ge
6.00 · 66.7%
Pt
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0650
eV/atom
Formation energy
-0.5529
eV/atom
Corrected total energy
-48.3359
eV
Raw total energy
-48.3359
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1531
eV
DOS at Fermi level
3.8651
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_158_spg38

Decomposition

PrGe2Pt Pr4Ge7 Ge

Computed at

2023-04-21 03:04:58.528538

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: agm005258564).

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 agm005258564
data_agm005258564
_cell_length_a     11.38943
_cell_length_b     11.38943
_cell_length_c     4.22523
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.96109
_cell_volume       196.76655
_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
  Pr1 Pr 0.77866 0.22134 0.50000 1.00000
  Pr2 Pr 0.11534 0.88466 0.50000 1.00000
  Ge1 Ge 0.49506 0.50494 0.50000 1.00000
  Ge2 Ge 0.38299 0.61701 0.50000 1.00000
  Ge3 Ge 0.99381 0.00619 0.00000 1.00000
  Ge4 Ge 0.88165 0.11835 0.00000 1.00000
  Ge5 Ge 0.66713 0.33287 0.00000 1.00000
  Ge6 Ge 0.23561 0.76439 0.00000 1.00000
  Pt1 Pt 0.55675 0.44325 0.00000 1.00000
Get direct link