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Pr3(NdGe)4

Alexandria ALEX

Alex-ID: agm003377136 · Space group: Immm (#71)

Basic Information

Formula
Pr3(NdGe)4
Alex-ID
agm003377136
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
312.10
ų
Cell a
4.0285
Å
Cell b
8.8385
Å
Cell c
10.0210
Å
α angle
116.17
°
β angle
101.60
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3(NdGe)4
Pr
3.00 · 27.3%
Nd
4.00 · 36.4%
Ge
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0753
eV/atom
Formation energy
-0.6113
eV/atom
Corrected total energy
-58.6352
eV
Raw total energy
-58.6352
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.4688
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A3B4C4_3_spg71

Decomposition

Pr4Ge3 Nd4Ge3 Pr

Computed at

2022-02-09 03:10:34.273090

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: agm003377136).

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 agm003377136
data_agm003377136
_cell_length_a     4.02849
_cell_length_b     8.83849
_cell_length_c     10.02096
_cell_angle_alpha  116.16769
_cell_angle_beta   101.59564
_cell_angle_gamma  90.00000
_cell_volume       312.10012
_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 0.09524 0.09524 0.19048 1.00000
  Pr2 Pr 0.90476 0.90476 0.80952 1.00000
  Pr3 Pr 0.00000 0.50000 0.00000 1.00000
  Nd1 Nd 0.32867 0.15176 0.65734 1.00000
  Nd2 Nd 0.67133 0.49442 0.34266 1.00000
  Nd3 Nd 0.67133 0.84824 0.34266 1.00000
  Nd4 Nd 0.32867 0.50558 0.65734 1.00000
  Ge1 Ge 0.27275 0.77275 0.54550 1.00000
  Ge2 Ge 0.72725 0.22725 0.45450 1.00000
  Ge3 Ge 0.50000 0.77440 0.00000 1.00000
  Ge4 Ge 0.50000 0.22560 1.00000 1.00000
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