Navigation

HEAS Data Platform · Materials Science Database

Pm6Ge3Rh

Alexandria ALEX

Alex-ID: agm003570652 · Space group: R-3 (#148)

Basic Information

Formula
Pm6Ge3Rh
Alex-ID
agm003570652
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
603.97
ų
Cell a
8.6014
Å
Cell b
8.6014
Å
Cell c
8.6014
Å
α angle
99.92
°
β angle
99.92
°
γ angle
99.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6Ge3Rh
Pm
12.00 · 60.0%
Ge
6.00 · 30.0%
Rh
2.00 · 10.0%

Energy & Stability

Energy above hull
0.2010
eV/atom
Formation energy
-0.5528
eV/atom
Corrected total energy
-110.4696
eV
Raw total energy
-110.4696
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.5831
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_316_spg148

Decomposition

Pm4Ge3 Pm5Rh3 Pm7Rh3

Computed at

2022-03-29 07:12:12.083855

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: agm003570652).

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 agm003570652
data_agm003570652
_cell_length_a     8.60139
_cell_length_b     8.60139
_cell_length_c     8.60139
_cell_angle_alpha  99.91815
_cell_angle_beta   99.91815
_cell_angle_gamma  99.91815
_cell_volume       603.97006
_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 0.31896 0.95427 0.06587 1.00000
  Pm2 Pm 0.04573 0.93413 0.68104 1.00000
  Pm3 Pm 0.57439 0.81396 0.43482 1.00000
  Pm4 Pm 0.93413 0.68104 0.04573 1.00000
  Pm5 Pm 0.43482 0.57439 0.81396 1.00000
  Pm6 Pm 0.18604 0.56518 0.42561 1.00000
  Pm7 Pm 0.81396 0.43482 0.57439 1.00000
  Pm8 Pm 0.56518 0.42561 0.18604 1.00000
  Pm9 Pm 0.06587 0.31896 0.95427 1.00000
  Pm10 Pm 0.42561 0.18604 0.56518 1.00000
  Pm11 Pm 0.95427 0.06587 0.31896 1.00000
  Pm12 Pm 0.68104 0.04573 0.93413 1.00000
  Ge1 Ge 0.37677 0.87715 0.70166 1.00000
  Ge2 Ge 0.87715 0.70166 0.37677 1.00000
  Ge3 Ge 0.29834 0.62323 0.12285 1.00000
  Ge4 Ge 0.70166 0.37677 0.87715 1.00000
  Ge5 Ge 0.12285 0.29834 0.62323 1.00000
  Ge6 Ge 0.62323 0.12285 0.29834 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.50000 0.50000 0.50000 1.00000
Get direct link