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Pr3Y3Ge4

Alexandria ALEX

Alex-ID: agm005683640 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Pr3Y3Ge4
Alex-ID
agm005683640
Elements
3
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
261.37
ų
Cell a
4.1593
Å
Cell b
7.9299
Å
Cell c
7.9299
Å
α angle
87.87
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Y3Ge4
Pr
3.00 · 30.0%
Y
3.00 · 30.0%
Ge
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0932
eV/atom
Formation energy
-0.7185
eV/atom
Corrected total energy
-59.3957
eV
Raw total energy
-59.3957
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
8.2548
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_23_spg38

Decomposition

Pr4Ge3 Y5Ge3 Pr

Computed at

2023-06-29 08:42:31.966019

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: agm005683640).

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 agm005683640
data_agm005683640
_cell_length_a     4.15928
_cell_length_b     7.92994
_cell_length_c     7.92994
_cell_angle_alpha  87.87314
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       261.37193
_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 0.49690 0.99932 1.00000
  Pr2 Pr 0.00000 0.00068 0.50310 1.00000
  Pr3 Pr 0.50000 0.17086 0.82914 1.00000
  Y1 Y 0.50000 0.82802 0.17198 1.00000
  Y2 Y 0.50000 0.33251 0.32899 1.00000
  Y3 Y 0.50000 0.67101 0.66749 1.00000
  Ge1 Ge 0.00000 0.62421 0.37579 1.00000
  Ge2 Ge 0.00000 0.38605 0.61395 1.00000
  Ge3 Ge 0.00000 0.86431 0.87454 1.00000
  Ge4 Ge 0.00000 0.12546 0.13569 1.00000
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