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SrHf2Pb2O7

Alexandria ALEX

Alex-ID: agm031867436 · Space group: C2/m (#12)

Basic Information

Formula
SrHf2Pb2O7
Alex-ID
agm031867436
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
184.35
ų
Cell a
4.1565
Å
Cell b
4.1565
Å
Cell c
10.9450
Å
α angle
80.91
°
β angle
99.09
°
γ angle
90.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrHf2Pb2O7
Sr
1.00 · 8.3%
Hf
2.00 · 16.7%
Pb
2.00 · 16.7%
O
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0540
eV/atom
Formation energy
-3.0348
eV/atom
Corrected total energy
-100.1385
eV
Raw total energy
-95.2225
eV

Electronic Structure

Indirect band gap
2.7515
eV
Direct band gap
2.7515
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_431_spg12

Decomposition

SrHfO3 HfO2 PbO

Computed at

2024-12-09 06:27:15.506664

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: agm031867436).

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 agm031867436
data_agm031867436
_cell_length_a     4.15647
_cell_length_b     4.15647
_cell_length_c     10.94503
_cell_angle_alpha  80.90555
_cell_angle_beta   99.09445
_cell_angle_gamma  90.73506
_cell_volume       184.35018
_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
  Sr1 Sr 0.00000 0.00000 0.50000 1.00000
  Hf1 Hf 0.41638 0.58362 0.30726 1.00000
  Hf2 Hf 0.58362 0.41638 0.69274 1.00000
  Pb1 Pb 0.22192 0.77808 0.88025 1.00000
  Pb2 Pb 0.77808 0.22192 0.11975 1.00000
  O1 O 0.50000 0.50000 0.50000 1.00000
  O2 O 0.62241 0.37759 0.89092 1.00000
  O3 O 0.37759 0.62241 0.10908 1.00000
  O4 O 0.07177 0.44578 0.68728 1.00000
  O5 O 0.55422 0.92823 0.68728 1.00000
  O6 O 0.44578 0.07177 0.31272 1.00000
  O7 O 0.92823 0.55422 0.31272 1.00000
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