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Pr3Nd3Ge4

Alexandria ALEX

Alex-ID: agm005683880 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Pr3Nd3Ge4
Alex-ID
agm005683880
Elements
3
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
274.96
ų
Cell a
4.3852
Å
Cell b
7.9185
Å
Cell c
7.9185
Å
α angle
89.87
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Nd3Ge4
Pr
3.00 · 30.0%
Nd
3.00 · 30.0%
Ge
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0258
eV/atom
Formation energy
-0.7270
eV/atom
Corrected total energy
-54.4082
eV
Raw total energy
-54.4082
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
11.7178
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A3B3C4_6_spg38

Decomposition

Pr4Ge3 Nd4Ge3 Pr

Computed at

2023-06-29 08:32:19.316346

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: agm005683880).

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 agm005683880
data_agm005683880
_cell_length_a     4.38520
_cell_length_b     7.91850
_cell_length_c     7.91850
_cell_angle_alpha  89.87498
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       274.96292
_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 0.82625 0.17375 1.00000
  Pr2 Pr 0.50000 0.32529 0.32624 1.00000
  Pr3 Pr 0.50000 0.67376 0.67471 1.00000
  Nd1 Nd 0.00000 0.50058 0.00024 1.00000
  Nd2 Nd 0.00000 0.99976 0.49942 1.00000
  Nd3 Nd 0.50000 0.17416 0.82584 1.00000
  Ge1 Ge 0.00000 0.61871 0.38129 1.00000
  Ge2 Ge 0.00000 0.37921 0.62079 1.00000
  Ge3 Ge 0.00000 0.88206 0.87978 1.00000
  Ge4 Ge 0.00000 0.12022 0.11794 1.00000
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