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HEAS Data Platform · Materials Science Database

Re2NiPbO8

Alexandria ALEX

Alex-ID: agm004884845 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Re2NiPbO8
Alex-ID
agm004884845
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
186.46
ų
Cell a
5.1293
Å
Cell b
5.1293
Å
Cell c
7.4350
Å
α angle
88.01
°
β angle
88.01
°
γ angle
72.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Re2NiPbO8
Re
2.00 · 16.7%
Ni
1.00 · 8.3%
Pb
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2237
eV/atom
Formation energy
-1.7124
eV/atom
Corrected total energy
-94.6029
eV
Raw total energy
-86.8206
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0763
eV
DOS at Fermi level
2.6891
Total magnetisation
-0.0157
μB

Additional Information

Prototype ID

ABC2D8_293_spg12

Decomposition

Re2PbO8 Ni

Computed at

2023-01-05 02:09:06.633704

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: agm004884845).

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 agm004884845
data_agm004884845
_cell_length_a     5.12926
_cell_length_b     5.12926
_cell_length_c     7.43500
_cell_angle_alpha  88.00900
_cell_angle_beta   88.00900
_cell_angle_gamma  72.57906
_cell_volume       186.46390
_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
  Re1 Re 0.61988 0.61988 0.22072 1.00000
  Re2 Re 0.38012 0.38012 0.77928 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.00000 0.00000 0.50000 1.00000
  O1 O 0.74758 0.21825 0.79023 1.00000
  O2 O 0.75687 0.75687 0.03062 1.00000
  O3 O 0.69202 0.69202 0.44510 1.00000
  O4 O 0.30798 0.30798 0.55490 1.00000
  O5 O 0.24313 0.24313 0.96938 1.00000
  O6 O 0.21825 0.74758 0.79023 1.00000
  O7 O 0.78175 0.25242 0.20977 1.00000
  O8 O 0.25242 0.78175 0.20977 1.00000
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