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Ge2Pt3Rh

Alexandria ALEX

Alex-ID: agm005602707 · Space group: Pmc2_1 (#26)

Basic Information

Formula
Ge2Pt3Rh
Alex-ID
agm005602707
Elements
3
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
185.25
ų
Cell a
4.0338
Å
Cell b
5.8989
Å
Cell c
7.7852
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ge2Pt3Rh
Ge
4.00 · 33.3%
Pt
6.00 · 50.0%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0408
eV/atom
Formation energy
-0.3827
eV/atom
Corrected total energy
-74.2929
eV
Raw total energy
-74.2929
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5129
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_208_spg26

Decomposition

GePt2 GePtRh

Computed at

2023-08-18 03:40:42.938196

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: agm005602707).

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 agm005602707
data_agm005602707
_cell_length_a     4.03376
_cell_length_b     5.89891
_cell_length_c     7.78522
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       185.24765
_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 0.50000 0.72134 0.85827 1.00000
  Ge2 Ge 0.50000 0.22134 0.14173 1.00000
  Ge3 Ge 0.00000 0.27554 0.62946 1.00000
  Ge4 Ge 0.00000 0.77554 0.37054 1.00000
  Pt1 Pt 0.00000 0.46247 0.92542 1.00000
  Pt2 Pt 0.00000 0.96247 0.07458 1.00000
  Pt3 Pt 0.50000 0.64859 0.17605 1.00000
  Pt4 Pt 0.50000 0.14859 0.82395 1.00000
  Pt5 Pt 0.00000 0.35659 0.31843 1.00000
  Pt6 Pt 0.00000 0.85659 0.68157 1.00000
  Rh1 Rh 0.50000 0.53548 0.56793 1.00000
  Rh2 Rh 0.50000 0.03548 0.43207 1.00000
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