Navigation

HEAS Data Platform · Materials Science Database

NpPb2AuO8

Alexandria ALEX

Alex-ID: agm004901902 · Space group: C2/m (#12)

Basic Information

Formula
NpPb2AuO8
Alex-ID
agm004901902
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
190.22
ų
Cell a
5.1625
Å
Cell b
5.1588
Å
Cell c
7.2341
Å
α angle
84.44
°
β angle
95.47
°
γ angle
95.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpPb2AuO8
Np
1.00 · 8.3%
Pb
2.00 · 16.7%
Au
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0106
eV/atom
Formation energy
-1.8134
eV/atom
Corrected total energy
-85.0607
eV
Raw total energy
-79.4424
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2666
eV
DOS at Fermi level
1.8133
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_453_spg2

Decomposition

NpPbO4 PbO2 Pb(AuO2)3 NpO3

Computed at

2023-01-01 22:25:15.906604

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: agm004901902).

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 agm004901902
data_agm004901902
_cell_length_a     5.16246
_cell_length_b     5.15882
_cell_length_c     7.23413
_cell_angle_alpha  84.43611
_cell_angle_beta   95.46891
_cell_angle_gamma  95.25359
_cell_volume       190.22000
_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
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.45292 0.54685 0.73820 1.00000
  Pb2 Pb 0.54708 0.45315 0.26180 1.00000
  Au1 Au 0.00000 0.00000 0.50000 1.00000
  O1 O 0.20539 0.79072 0.16503 1.00000
  O2 O 0.70073 0.70403 0.99978 1.00000
  O3 O 0.85404 0.14765 0.24531 1.00000
  O4 O 0.79461 0.20928 0.83497 1.00000
  O5 O 0.29927 0.29597 0.00022 1.00000
  O6 O 0.14596 0.85235 0.75469 1.00000
  O7 O 0.70497 0.70584 0.49980 1.00000
  O8 O 0.29503 0.29416 0.50020 1.00000
Get direct link