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Pr4GeP2

Alexandria ALEX

Alex-ID: agm005863705 · Space group: Cmcm (#63)

Basic Information

Formula
Pr4GeP2
Alex-ID
agm005863705
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
402.18
ų
Cell a
4.2230
Å
Cell b
7.1410
Å
Cell c
13.9609
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4GeP2
Pr
8.00 · 57.1%
Ge
2.00 · 14.3%
P
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0289
eV/atom
Formation energy
-1.1183
eV/atom
Corrected total energy
-84.8025
eV
Raw total energy
-84.8025
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
10.3505
Total magnetisation
1.1888
μB

Additional Information

Prototype ID

AB2C4_731_spg63

Decomposition

Pr7GeP5 Pr4Ge3 Pr

Computed at

2023-10-14 13:57:35

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: agm005863705).

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 agm005863705
data_agm005863705
_cell_length_a     4.22297
_cell_length_b     7.14101
_cell_length_c     13.96091
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.19860
_cell_volume       402.18371
_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 0.77293 0.54586 0.12083 1.00000
  Pr2 Pr 0.77293 0.54586 0.37917 1.00000
  Pr3 Pr 0.22707 0.45414 0.87917 1.00000
  Pr4 Pr 0.22707 0.45414 0.62083 1.00000
  Pr5 Pr 0.95151 0.90302 0.75000 1.00000
  Pr6 Pr 0.04849 0.09698 0.25000 1.00000
  Pr7 Pr 0.50000 0.00000 0.00000 1.00000
  Pr8 Pr 0.50000 0.00000 0.50000 1.00000
  Ge1 Ge 0.60703 0.21406 0.75000 1.00000
  Ge2 Ge 0.39297 0.78594 0.25000 1.00000
  P1 P 0.13735 0.27470 0.43773 1.00000
  P2 P 0.86265 0.72530 0.93773 1.00000
  P3 P 0.13735 0.27470 0.06227 1.00000
  P4 P 0.86265 0.72530 0.56227 1.00000
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