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NaPrAu3

Alexandria ALEX

Alex-ID: agm005896024 · Space group: Cmcm (#63)

Basic Information

Formula
NaPrAu3
Alex-ID
agm005896024
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
240.20
ų
Cell a
3.6479
Å
Cell b
4.8131
Å
Cell c
13.8017
Å
α angle
90.00
°
β angle
97.59
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaPrAu3
Na
2.00 · 20.0%
Pr
2.00 · 20.0%
Au
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0448
eV/atom
Formation energy
-0.5457
eV/atom
Corrected total energy
-37.3269
eV
Raw total energy
-37.3269
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0460
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4829_spg63

Decomposition

PrAu2 NaAu

Computed at

2023-07-04 19:46:58.963180

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: agm005896024).

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 agm005896024
data_agm005896024
_cell_length_a     3.64786
_cell_length_b     4.81314
_cell_length_c     13.80165
_cell_angle_alpha  90.00000
_cell_angle_beta   97.59403
_cell_angle_gamma  90.00000
_cell_volume       240.19963
_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
  Na1 Na 0.21240 0.75000 0.42480 1.00000
  Na2 Na 0.78760 0.25000 0.57520 1.00000
  Pr1 Pr 0.92482 0.75000 0.84965 1.00000
  Pr2 Pr 0.07518 0.25000 0.15035 1.00000
  Au1 Au 0.62406 0.75000 0.24813 1.00000
  Au2 Au 0.37594 0.25000 0.75187 1.00000
  Au3 Au 0.52378 0.75000 0.04756 1.00000
  Au4 Au 0.47622 0.25000 0.95244 1.00000
  Au5 Au 0.67510 0.25000 0.35019 1.00000
  Au6 Au 0.32490 0.75000 0.64981 1.00000
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