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PaNi2AsO8

Alexandria ALEX

Alex-ID: agm004901302 · Space group: Cmmm (#65)

Basic Information

Formula
PaNi2AsO8
Alex-ID
agm004901302
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
138.25
ų
Cell a
4.6005
Å
Cell b
4.6005
Å
Cell c
6.5323
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaNi2AsO8
Pa
1.00 · 8.3%
Ni
2.00 · 16.7%
As
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1930
eV/atom
Formation energy
-1.8576
eV/atom
Corrected total energy
-87.6727
eV
Raw total energy
-77.7264
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
5.3391
Total magnetisation
4.6157
μB

Additional Information

Prototype ID

ABC2D8_356_spg65

Decomposition

Ni17(As3O16)2 PaAsO5 NiO8 Pa2O5

Computed at

2023-01-04 21:20:50.916527

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: agm004901302).

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 agm004901302
data_agm004901302
_cell_length_a     4.60052
_cell_length_b     4.60046
_cell_length_c     6.53233
_cell_angle_alpha  89.99567
_cell_angle_beta   89.99590
_cell_angle_gamma  90.05799
_cell_volume       138.25362
_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
  Pa1 Pa 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.50000 0.50000 0.77058 1.00000
  Ni2 Ni 0.50000 0.50000 0.22942 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  O1 O 0.18996 0.80959 0.21152 1.00000
  O2 O 0.71458 0.71481 0.99997 1.00000
  O3 O 0.80980 0.19017 0.21152 1.00000
  O4 O 0.81004 0.19041 0.78848 1.00000
  O5 O 0.28542 0.28519 0.00003 1.00000
  O6 O 0.19020 0.80983 0.78848 1.00000
  O7 O 0.68676 0.68694 0.50015 1.00000
  O8 O 0.31324 0.31306 0.49985 1.00000
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