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PrGeRuF

Alexandria ALEX

Alex-ID: agm005202088 · Space group: P4/nmm (#129)

Basic Information

Formula
PrGeRuF
Alex-ID
agm005202088
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
144.38
ų
Cell a
4.2618
Å
Cell b
4.2618
Å
Cell c
7.9492
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrGeRuF
Pr
2.00 · 25.0%
Ge
2.00 · 25.0%
Ru
2.00 · 25.0%
F
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0706
eV/atom
Formation energy
-1.8479
eV/atom
Corrected total energy
-54.9788
eV
Raw total energy
-54.9788
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2052
eV
DOS at Fermi level
3.9456
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_0_spg129

Decomposition

PrGeRu Pr(GeRu)2 PrF3

Computed at

2022-07-10 11:41:42.665748

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: agm005202088).

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 agm005202088
data_agm005202088
_cell_length_a     4.26180
_cell_length_b     4.26180
_cell_length_c     7.94920
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       144.38096
_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 0.50000 0.00000 0.68708 1.00000
  Pr2 Pr 0.00000 0.50000 0.31292 1.00000
  Ge1 Ge 0.00000 0.50000 0.84567 1.00000
  Ge2 Ge 0.50000 0.00000 0.15433 1.00000
  Ru1 Ru 0.50000 0.50000 0.00000 1.00000
  Ru2 Ru 0.00000 0.00000 0.00000 1.00000
  F1 F 0.00000 0.00000 0.50000 1.00000
  F2 F 0.50000 0.50000 0.50000 1.00000
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