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Ge3PtRh

Alexandria ALEX

Alex-ID: agm005885227 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Ge3PtRh
Alex-ID
agm005885227
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
340.01
ų
Cell a
3.0029
Å
Cell b
10.0065
Å
Cell c
11.3156
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ge3PtRh
Ge
12.00 · 60.0%
Pt
4.00 · 20.0%
Rh
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1894
eV/atom
Formation energy
-0.2284
eV/atom
Corrected total energy
-113.7332
eV
Raw total energy
-113.7332
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
8.1535
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_893_spg62

Decomposition

Ge3Rh2 Ge3Pt2

Computed at

2023-07-04 00:58:16.680972

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: agm005885227).

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 agm005885227
data_agm005885227
_cell_length_a     3.00285
_cell_length_b     10.00646
_cell_length_c     11.31562
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       340.01089
_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 0.75000 0.23997 0.25157 1.00000
  Ge2 Ge 0.25000 0.61348 0.92811 1.00000
  Ge3 Ge 0.25000 0.99798 0.12096 1.00000
  Ge4 Ge 0.25000 0.49798 0.37904 1.00000
  Ge5 Ge 0.25000 0.11348 0.57189 1.00000
  Ge6 Ge 0.75000 0.50202 0.62096 1.00000
  Ge7 Ge 0.25000 0.26003 0.75157 1.00000
  Ge8 Ge 0.75000 0.00202 0.87904 1.00000
  Ge9 Ge 0.75000 0.38652 0.07189 1.00000
  Ge10 Ge 0.75000 0.73997 0.24843 1.00000
  Ge11 Ge 0.75000 0.88652 0.42811 1.00000
  Ge12 Ge 0.25000 0.76003 0.74843 1.00000
  Pt1 Pt 0.25000 0.68951 0.53491 1.00000
  Pt2 Pt 0.75000 0.31049 0.46509 1.00000
  Pt3 Pt 0.75000 0.81049 0.03491 1.00000
  Pt4 Pt 0.25000 0.18951 0.96509 1.00000
  Rh1 Rh 0.25000 0.07285 0.34103 1.00000
  Rh2 Rh 0.75000 0.92715 0.65897 1.00000
  Rh3 Rh 0.75000 0.42715 0.84103 1.00000
  Rh4 Rh 0.25000 0.57285 0.15897 1.00000
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