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Pr4(NiGe3)3

Alexandria ALEX

Alex-ID: agm008338097 · Space group: Pmm2 (#25)

Alexandria Database API

Basic Information

Formula
Pr4(NiGe3)3
Alex-ID
agm008338097
Elements
3
Sites
16
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
319.64
ų
Cell a
4.3145
Å
Cell b
4.2922
Å
Cell c
17.2604
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4(NiGe3)3
Pr
4.00 · 25.0%
Ni
3.00 · 18.8%
Ge
9.00 · 56.3%

Energy & Stability

Energy above hull
0.0403
eV/atom
Formation energy
-0.6428
eV/atom
Corrected total energy
-88.3281
eV
Raw total energy
-88.3281
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0423
eV
DOS at Fermi level
6.2214
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C9_46_spg25

Decomposition

PrNiGe2 Pr4Ge7 Ge

Computed at

2024-05-09 00:49:38.167834

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: agm008338097).

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 agm008338097
data_agm008338097
_cell_length_a     4.31450
_cell_length_b     4.29220
_cell_length_c     17.26040
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       319.64045
_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 0.00000 0.00000 0.59043 1.00000
  Pr2 Pr 0.50000 0.00000 0.11583 1.00000
  Pr3 Pr 0.50000 0.50000 0.89600 1.00000
  Pr4 Pr 0.00000 0.50000 0.39067 1.00000
  Ni1 Ni 0.50000 0.00000 0.31657 1.00000
  Ni2 Ni 0.50000 0.50000 0.67685 1.00000
  Ni3 Ni 0.00000 0.50000 0.18895 1.00000
  Ge1 Ge 0.00000 0.00000 0.97522 1.00000
  Ge2 Ge 0.50000 0.00000 0.45223 1.00000
  Ge3 Ge 0.50000 0.50000 0.53853 1.00000
  Ge4 Ge 0.00000 0.50000 0.05386 1.00000
  Ge5 Ge 0.50000 0.00000 0.73446 1.00000
  Ge6 Ge 0.00000 0.00000 0.25335 1.00000
  Ge7 Ge 0.00000 0.50000 0.73408 1.00000
  Ge8 Ge 0.50000 0.50000 0.25251 1.00000
  Ge9 Ge 0.00000 0.00000 0.83045 1.00000
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