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Na2PrNdO4

Alexandria ALEX

Alex-ID: agm004812367 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Na2PrNdO4
Alex-ID
agm004812367
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
127.41
ų
Cell a
3.6093
Å
Cell b
6.0190
Å
Cell c
6.2516
Å
α angle
69.75
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2PrNdO4
Na
2.00 · 25.0%
Pr
1.00 · 12.5%
Nd
1.00 · 12.5%
O
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0399
eV/atom
Formation energy
-2.9378
eV/atom
Corrected total energy
-55.5294
eV
Raw total energy
-52.7202
eV

Electronic Structure

Indirect band gap
3.8925
eV
Direct band gap
3.9178
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

NaPrO2 NaNdO2

Computed at

2022-07-18 22:48:27.499606

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: agm004812367).

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 agm004812367
data_agm004812367
_cell_length_a     3.60929
_cell_length_b     6.01904
_cell_length_c     6.25158
_cell_angle_alpha  69.74631
_cell_angle_beta   89.99970
_cell_angle_gamma  89.99967
_cell_volume       127.41484
_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 0.00000 0.00000 1.00000 1.00000
  Na2 Na 0.50000 0.00000 0.50000 1.00000
  Pr1 Pr 0.00000 0.49999 0.50000 1.00000
  Nd1 Nd 0.50000 0.50000 1.00000 1.00000
  O1 O 0.00000 0.71704 0.76286 1.00000
  O2 O 1.00000 0.28296 0.23714 1.00000
  O3 O 0.50000 0.71752 0.25898 1.00000
  O4 O 0.50000 0.28248 0.74102 1.00000
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