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ZrRePbO6

Alexandria ALEX

Alex-ID: agm005069770 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
ZrRePbO6
Alex-ID
agm005069770
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
306.68
ų
Cell a
7.6440
Å
Cell b
7.2733
Å
Cell c
7.6328
Å
α angle
118.45
°
β angle
120.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrRePbO6
Zr
2.00 · 11.1%
Re
2.00 · 11.1%
Pb
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1871
eV/atom
Formation energy
-2.3823
eV/atom
Corrected total energy
-151.7888
eV
Raw total energy
-143.3613
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0199
eV
DOS at Fermi level
7.0891
Total magnetisation
0.7844
μB

Additional Information

Prototype ID

ABCD6_210_spg74

Decomposition

Re2PbO8 Re6Pb4O19 ZrO2 PbO

Computed at

2022-08-10 01:17:27.984282

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: agm005069770).

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 agm005069770
data_agm005069770
_cell_length_a     7.64401
_cell_length_b     7.27335
_cell_length_c     7.63284
_cell_angle_alpha  118.45388
_cell_angle_beta   120.04842
_cell_angle_gamma  90.00000
_cell_volume       306.68005
_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
  Zr1 Zr 0.50000 0.00000 0.50000 1.00000
  Zr2 Zr 0.00000 0.00000 0.50000 1.00000
  Re1 Re 0.50000 0.50000 0.00000 1.00000
  Re2 Re 0.50000 0.00000 0.00000 1.00000
  Pb1 Pb 0.97599 0.72599 0.95199 1.00000
  Pb2 Pb 0.02401 0.27401 0.04801 1.00000
  O1 O 0.44965 0.69965 0.89931 1.00000
  O2 O 0.82305 0.07305 0.64610 1.00000
  O3 O 0.79284 0.05800 0.22945 1.00000
  O4 O 0.43661 0.67144 0.22945 1.00000
  O5 O 0.43661 0.05800 0.22945 1.00000
  O6 O 0.79284 0.67144 0.22945 1.00000
  O7 O 0.55035 0.30035 0.10069 1.00000
  O8 O 0.17695 0.92695 0.35390 1.00000
  O9 O 0.20716 0.94200 0.77055 1.00000
  O10 O 0.56339 0.32856 0.77055 1.00000
  O11 O 0.56339 0.94200 0.77055 1.00000
  O12 O 0.20716 0.32856 0.77055 1.00000
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