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Pm2(PrGe)5

Alexandria ALEX

Alex-ID: agm003373335 · Space group: C2/m (#12)

Basic Information

Formula
Pm2(PrGe)5
Alex-ID
agm003373335
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
365.59
ų
Cell a
4.2695
Å
Cell b
7.4419
Å
Cell c
12.5361
Å
α angle
105.92
°
β angle
90.00
°
γ angle
106.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2(PrGe)5
Pm
2.00 · 16.7%
Pr
5.00 · 41.7%
Ge
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1173
eV/atom
Formation energy
-0.6687
eV/atom
Corrected total energy
-64.5326
eV
Raw total energy
-64.5326
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5656
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_55_spg12

Decomposition

Pr4Ge3 Pm4Ge3 Pr

Computed at

2022-02-08 17:49:21.207499

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: agm003373335).

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 agm003373335
data_agm003373335
_cell_length_a     4.26945
_cell_length_b     7.44191
_cell_length_c     12.53612
_cell_angle_alpha  105.92387
_cell_angle_beta   90.00000
_cell_angle_gamma  106.66957
_cell_volume       365.58625
_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 0.04348 0.08695 0.78457 1.00000
  Pm2 Pm 0.95652 0.91305 0.21543 1.00000
  Pr1 Pr 0.50000 0.00000 0.50000 1.00000
  Pr2 Pr 0.65708 0.31416 0.05136 1.00000
  Pr3 Pr 0.73805 0.47611 0.35360 1.00000
  Pr4 Pr 0.26195 0.52389 0.64640 1.00000
  Pr5 Pr 0.34292 0.68584 0.94864 1.00000
  Ge1 Ge 0.11665 0.23330 0.42366 1.00000
  Ge2 Ge 0.69336 0.38671 0.80345 1.00000
  Ge3 Ge 0.30664 0.61329 0.19655 1.00000
  Ge4 Ge 0.88335 0.76670 0.57634 1.00000
  Ge5 Ge 0.00000 0.00000 0.00000 1.00000
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