Navigation

HEAS Data Platform · Materials Science Database

Pm2Ge3Rh5

Alexandria ALEX

Alex-ID: agm003345679 · Space group: Ibam (#72)

Basic Information

Formula
Pm2Ge3Rh5
Alex-ID
agm003345679
Elements
3
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
368.92
ų
Cell a
5.8444
Å
Cell b
8.6505
Å
Cell c
8.6505
Å
α angle
67.37
°
β angle
70.26
°
γ angle
70.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Ge3Rh5
Pm
4.00 · 20.0%
Ge
6.00 · 30.0%
Rh
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0633
eV/atom
Formation energy
-0.7677
eV/atom
Corrected total energy
-135.5758
eV
Raw total energy
-135.5758
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0175
eV
DOS at Fermi level
11.4411
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_62_spg72

Decomposition

PmGe2Rh3 Pm3Ge4Rh7

Computed at

2022-01-30 16:31:26.801866

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: agm003345679).

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 agm003345679
data_agm003345679
_cell_length_a     5.84438
_cell_length_b     8.65053
_cell_length_c     8.65053
_cell_angle_alpha  67.37343
_cell_angle_beta   70.25683
_cell_angle_gamma  70.25683
_cell_volume       368.91933
_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 0.13954 0.62257 0.09836 1.00000
  Pm2 Pm 0.63954 0.09836 0.62257 1.00000
  Pm3 Pm 0.86046 0.37743 0.90164 1.00000
  Pm4 Pm 0.36046 0.90164 0.37743 1.00000
  Ge1 Ge 0.39338 0.46184 0.75140 1.00000
  Ge2 Ge 0.89338 0.75140 0.46184 1.00000
  Ge3 Ge 0.60662 0.53816 0.24860 1.00000
  Ge4 Ge 0.10662 0.24860 0.53816 1.00000
  Ge5 Ge 0.25000 0.00000 0.00000 1.00000
  Ge6 Ge 0.75000 0.00000 0.00000 1.00000
  Rh1 Rh 0.37151 0.23460 0.02239 1.00000
  Rh2 Rh 0.87151 0.02239 0.23460 1.00000
  Rh3 Rh 0.62849 0.76540 0.97761 1.00000
  Rh4 Rh 0.12849 0.97761 0.76540 1.00000
  Rh5 Rh 0.53379 0.71621 0.71621 1.00000
  Rh6 Rh 0.46621 0.28379 0.28379 1.00000
  Rh7 Rh 0.75000 0.50000 0.50000 1.00000
  Rh8 Rh 0.25000 0.50000 0.50000 1.00000
  Rh9 Rh 0.96621 0.28379 0.28379 1.00000
  Rh10 Rh 0.03379 0.71621 0.71621 1.00000
Get direct link