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Na2PaCuO5

Alexandria ALEX

Alex-ID: agm005145058 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Na2PaCuO5
Alex-ID
agm005145058
Elements
4
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
109.85
ų
Cell a
3.4958
Å
Cell b
5.4706
Å
Cell c
6.5976
Å
α angle
114.49
°
β angle
105.36
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2PaCuO5
Na
2.00 · 22.2%
Pa
1.00 · 11.1%
Cu
1.00 · 11.1%
O
5.00 · 55.6%

Energy & Stability

Energy above hull
0.3751
eV/atom
Formation energy
-2.1732
eV/atom
Corrected total energy
-60.6464
eV
Raw total energy
-57.1350
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
2.5797
Total magnetisation
0.3742
μB

Additional Information

Prototype ID

ABC2D5_208_spg71

Decomposition

NaCuO2 NaPaO3

Computed at

2023-01-17 13:33:14.609484

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: agm005145058).

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 agm005145058
data_agm005145058
_cell_length_a     3.49584
_cell_length_b     5.47061
_cell_length_c     6.59761
_cell_angle_alpha  114.49354
_cell_angle_beta   105.36295
_cell_angle_gamma  90.00000
_cell_volume       109.84676
_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 0.20636 0.20636 0.41273 1.00000
  Na2 Na 0.79364 0.79364 0.58727 1.00000
  Pa1 Pa 0.00000 0.50000 0.00000 1.00000
  Cu1 Cu 0.50000 0.00000 0.00000 1.00000
  O1 O 0.61091 0.82054 0.22182 1.00000
  O2 O 0.38909 0.17946 0.77818 1.00000
  O3 O 0.38909 0.59872 0.77818 1.00000
  O4 O 0.61091 0.40128 0.22182 1.00000
  O5 O 0.00000 0.00000 0.00000 1.00000
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