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Na2HoPaO6

Alexandria ALEX

Alex-ID: agm004968522 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Na2HoPaO6
Alex-ID
agm004968522
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
292.81
ų
Cell a
5.8551
Å
Cell b
5.9888
Å
Cell c
8.3506
Å
α angle
90.00
°
β angle
90.18
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2HoPaO6
Na
4.00 · 20.0%
Ho
2.00 · 10.0%
Pa
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1926
eV/atom
Formation energy
-2.9300
eV/atom
Corrected total energy
-151.5290
eV
Raw total energy
-143.1015
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
12.7759
Total magnetisation
4.1424
μB

Additional Information

Prototype ID

ABC2D6_1462_spg128

Decomposition

HoPaO4 Na3PaO4 NaO4 Ho2O3

Computed at

2022-07-30 19:15:07.590005

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: agm004968522).

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 agm004968522
data_agm004968522
_cell_length_a     5.85511
_cell_length_b     5.98879
_cell_length_c     8.35061
_cell_angle_alpha  90.00000
_cell_angle_beta   90.18004
_cell_angle_gamma  90.00000
_cell_volume       292.81298
_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 0.00703 0.96194 0.24946 1.00000
  Na2 Na 0.50703 0.53806 0.74946 1.00000
  Na3 Na 0.99297 0.03806 0.75054 1.00000
  Na4 Na 0.49297 0.46194 0.25054 1.00000
  Ho1 Ho 0.50000 0.00000 0.50000 1.00000
  Ho2 Ho 0.00000 0.50000 0.00000 1.00000
  Pa1 Pa 0.50000 0.00000 0.00000 1.00000
  Pa2 Pa 0.00000 0.50000 0.50000 1.00000
  O1 O 0.31184 0.70627 0.05504 1.00000
  O2 O 0.81184 0.79373 0.55504 1.00000
  O3 O 0.68816 0.29373 0.94496 1.00000
  O4 O 0.18816 0.20627 0.44496 1.00000
  O5 O 0.29614 0.69338 0.44733 1.00000
  O6 O 0.79614 0.80662 0.94733 1.00000
  O7 O 0.70386 0.30662 0.55267 1.00000
  O8 O 0.20386 0.19338 0.05267 1.00000
  O9 O 0.89632 0.54492 0.25751 1.00000
  O10 O 0.39632 0.95508 0.75751 1.00000
  O11 O 0.10368 0.45508 0.74249 1.00000
  O12 O 0.60368 0.04492 0.24249 1.00000
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