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PrNd(NiGe)2

Alexandria ALEX

Alex-ID: agm046861465 · Space group: P-3m1 (#164)

Basic Information

Formula
PrNd(NiGe)2
Alex-ID
agm046861465
Elements
4
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
123.77
ų
Cell a
4.1309
Å
Cell b
4.1309
Å
Cell c
8.3751
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrNd(NiGe)2
Pr
1.00 · 16.7%
Nd
1.00 · 16.7%
Ni
2.00 · 33.3%
Ge
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0179
eV/atom
Formation energy
-0.6979
eV/atom
Corrected total energy
-34.5463
eV
Raw total energy
-34.5463
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9638
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_243_spg164

Decomposition

NdNiGe PrNiGe

Computed at

2025-04-13 23:30:20

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: agm046861465).

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 agm046861465
data_agm046861465
_cell_length_a     4.13086
_cell_length_b     4.13086
_cell_length_c     8.37505
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       123.76557
_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 0.50000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.33333 0.66667 0.24711 1.00000
  Ni2 Ni 0.66667 0.33333 0.75289 1.00000
  Ge1 Ge 0.33333 0.66667 0.75146 1.00000
  Ge2 Ge 0.66667 0.33333 0.24854 1.00000
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