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Pr3(FeGe2)2

Alexandria ALEX

Alex-ID: agm005662467 · Space group: C2/m (#12)

Basic Information

Formula
Pr3(FeGe2)2
Alex-ID
agm005662467
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
188.13
ų
Cell a
4.2607
Å
Cell b
5.9967
Å
Cell c
8.2730
Å
α angle
106.60
°
β angle
90.00
°
γ angle
110.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3(FeGe2)2
Pr
3.00 · 33.3%
Fe
2.00 · 22.2%
Ge
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0604
eV/atom
Formation energy
-0.5696
eV/atom
Corrected total energy
-54.8729
eV
Raw total energy
-54.8729
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
7.7974
Total magnetisation
1.3998
μB

Additional Information

Prototype ID

A2B3C4_355_spg12

Decomposition

Pr(Fe2Ge)2 Pr3Ge5 PrGe

Computed at

2023-06-27 00:22:54.845667

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: agm005662467).

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 agm005662467
data_agm005662467
_cell_length_a     4.26067
_cell_length_b     5.99674
_cell_length_c     8.27299
_cell_angle_alpha  106.60136
_cell_angle_beta   90.00000
_cell_angle_gamma  110.80869
_cell_volume       188.13261
_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
  Pr1 Pr 0.61716 0.23432 0.69305 1.00000
  Pr2 Pr 0.00000 0.00000 0.00000 1.00000
  Pr3 Pr 0.38284 0.76568 0.30695 1.00000
  Fe1 Fe 0.69465 0.38929 0.36721 1.00000
  Fe2 Fe 0.30535 0.61071 0.63279 1.00000
  Ge1 Ge 0.71191 0.42381 0.08504 1.00000
  Ge2 Ge 0.28809 0.57619 0.91496 1.00000
  Ge3 Ge 0.88797 0.77594 0.60068 1.00000
  Ge4 Ge 0.11203 0.22406 0.39932 1.00000
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