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Pr3NdAu3

Alexandria ALEX

Alex-ID: agm003545281 · Space group: C2/m (#12)

Basic Information

Formula
Pr3NdAu3
Alex-ID
agm003545281
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
409.72
ų
Cell a
7.4327
Å
Cell b
7.4327
Å
Cell c
7.4736
Å
α angle
90.88
°
β angle
90.88
°
γ angle
96.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3NdAu3
Pr
6.00 · 42.9%
Nd
2.00 · 14.3%
Au
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1131
eV/atom
Formation energy
-0.5716
eV/atom
Corrected total energy
-65.9152
eV
Raw total energy
-65.9152
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
12.8047
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_288_spg12

Decomposition

NdAu Pr2Au PrAu

Computed at

2022-04-04 04:06:12.699054

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: agm003545281).

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 agm003545281
data_agm003545281
_cell_length_a     7.43273
_cell_length_b     7.43273
_cell_length_c     7.47362
_cell_angle_alpha  90.87698
_cell_angle_beta   90.87698
_cell_angle_gamma  96.96834
_cell_volume       409.72462
_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 0.64618 0.64618 0.36747 1.00000
  Pr2 Pr 0.17731 0.82269 0.50000 1.00000
  Pr3 Pr 0.82269 0.17731 0.50000 1.00000
  Pr4 Pr 0.25396 0.74604 0.00000 1.00000
  Pr5 Pr 0.74604 0.25396 0.00000 1.00000
  Pr6 Pr 0.35382 0.35382 0.63253 1.00000
  Nd1 Nd 0.74302 0.74302 0.86750 1.00000
  Nd2 Nd 0.25698 0.25698 0.13250 1.00000
  Au1 Au 0.93389 0.93389 0.18749 1.00000
  Au2 Au 0.99174 0.49409 0.72893 1.00000
  Au3 Au 0.49409 0.99174 0.72893 1.00000
  Au4 Au 0.00826 0.50591 0.27107 1.00000
  Au5 Au 0.50591 0.00826 0.27107 1.00000
  Au6 Au 0.06611 0.06611 0.81251 1.00000
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