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ZrPbO3

Elasticity Data ELA

MP-ID: mp-20337 · Space group: Amm2 (#38)

Basic Information

Formula
ZrPbO3
MP-ID
mp-20337
Elements
3
Sites
5
Density
7.5335
g/cm³
Volume
76.36
ų
Cell a
4.2768
Å
Cell b
4.2768
Å
Cell c
4.1764
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
91.63
°
Space Group
Amm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic P
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
20.78 4.2751 20.8 (1,0,0)
21.27 4.1764 5.9 (0,0,1)
29.12 3.0670 25.1 (1,-1,0)
29.91 2.9874 100.0 (1,0,1)
29.98 2.9807 25.6 (1,1,0)
36.34 2.4720 8.9 (1,-1,1)
37.05 2.4262 9.6 (1,1,1)
42.28 2.1375 23.5 (2,0,0)
43.33 2.0882 14.2 (0,0,2)
46.98 1.9341 7.7 (2,-1,0)
47.80 1.9028 8.7 (2,0,1)
48.13 1.8904 2.2 (2,1,0)
48.52 1.8763 5.1 (1,0,2)
52.11 1.7550 19.4 (2,-1,1)
53.06 1.7261 9.7 (1,-1,2)
53.18 1.7222 21.6 (2,1,1)
53.59 1.7103 10.4 (1,1,2)
60.36 1.5335 1.9 (2,-2,0)
62.14 1.4937 14.7 (2,0,2)
62.30 1.4904 4.6 (2,2,0)
64.76 1.4395 4.1 (2,-2,1)
65.50 1.4250 3.0 (3,0,0)
65.82 1.4190 5.6 (2,-1,2)
66.75 1.4014 1.8 (2,1,2)
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Energy Properties

Formation Energy/atom
-2.84326
eV/atom
Energy/atom
-8.26410
eV/atom
Energy above Hull
0.0329
eV/atom
Uncorrected Energy
-7.8519
eV/atom
Volume/atom
15.27
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
2.673
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
118.685
GPa
GVRH
34.182
GPa
Young's Modulus E
93.564
GPa
Poisson Ratio ν
0.369
Pugh Ratio K/G
3.472
Vickers Hardness Est.
0.680
GPa
Ductility
Brittle
Anisotropy
4.233
Lame λ
95.897
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
4.2330
Homogeneous Poisson ν
0.3690
Debye Temperature
302.7
K
Sound Velocity
2,401.0
m/s
Homogeneity
0.3690

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-20337
Reference Citation

The crystal structure and related material properties of ZrPbO3 were obtained from the Materials Project database (MP-ID: mp-20337, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_ZrPbO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.27679077
_cell_length_b   4.27679077
_cell_length_c   4.17635600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   91.63483789
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrPbO3
_chemical_formula_sum   'Zr1 Pb1 O3'
_cell_volume   76.35838009
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Zr  Zr0  1  0.50688300  0.49311700  0.50000000  1.0
  Pb  Pb1  1  0.94502200  0.05497800  0.00000000  1.0
  O  O2  1  0.03203400  0.43684600  0.50000000  1.0
  O  O3  1  0.56315400  0.96796600  0.50000000  1.0
  O  O4  1  0.55990600  0.44009400  0.00000000  1.0
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