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Na2PaFeO6

Alexandria ALEX

Alex-ID: agm004940971 · Space group: R-3 (#148)

Basic Information

Formula
Na2PaFeO6
Alex-ID
agm004940971
Elements
4
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
128.16
ų
Cell a
5.6422
Å
Cell b
5.6409
Å
Cell c
5.6750
Å
α angle
60.23
°
β angle
60.23
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2PaFeO6
Na
2.00 · 20.0%
Pa
1.00 · 10.0%
Fe
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1490
eV/atom
Formation energy
-2.4454
eV/atom
Corrected total energy
-74.8029
eV
Raw total energy
-67.8561
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0507
eV
DOS at Fermi level
3.7254
Total magnetisation
2.9297
μB

Additional Information

Prototype ID

ABC2D6_468_spg2

Decomposition

NaPaO3 NaFeO2 NaO4 NaPa3O8

Computed at

2022-07-30 18:49:18.794953

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: agm004940971).

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 agm004940971
data_agm004940971
_cell_length_a     5.64222
_cell_length_b     5.64089
_cell_length_c     5.67505
_cell_angle_alpha  60.23166
_cell_angle_beta   60.22501
_cell_angle_gamma  60.00753
_cell_volume       128.16427
_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 0.56521 0.56618 0.30250 1.00000
  Na2 Na 0.06625 0.06527 0.80315 1.00000
  Pa1 Pa 0.81621 0.81621 0.55138 1.00000
  Fe1 Fe 0.31621 0.31621 0.05138 1.00000
  O1 O 0.55202 0.14691 0.29154 1.00000
  O2 O 0.14637 0.01009 0.28952 1.00000
  O3 O 0.00894 0.55408 0.28948 1.00000
  O4 O 0.48609 0.62238 0.81274 1.00000
  O5 O 0.62354 0.07873 0.81278 1.00000
  O6 O 0.08077 0.48554 0.81074 1.00000
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