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Ba2PbO4

Elasticity Data ELA

MP-ID: mp-20098 · Space group: I4/mmm (#139)

Basic Information

Formula
Ba2PbO4
MP-ID
mp-20098
Elements
3
Sites
7
Density
7.2031
g/cm³
Volume
125.84
ų
Cell a
4.3396
Å
Cell b
4.3396
Å
Cell c
7.3530
Å
α Angle
107.16
°
β Angle
107.16
°
γ Angle
90.00
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
13.25 6.6822 22.7 (0,0,1)
21.53 4.1274 1.0 (0,1,-1)
21.53 4.1274 3.1 (1,0,0)
28.72 3.1085 100.0 (1,0,-2)
29.10 3.0685 63.1 (1,1,-1)
32.10 2.7886 3.8 (1,1,-2)
39.60 2.2758 17.8 (1,0,-3)
39.89 2.2600 1.5 (1,1,-3)
40.50 2.2274 11.6 (0,0,3)
41.62 2.1698 15.5 (0,2,-1)
41.62 2.1698 15.5 (2,0,-1)
43.87 2.0637 3.7 (2,0,-2)
43.87 2.0637 1.2 (2,0,0)
50.64 1.8026 17.9 (1,1,-4)
51.35 1.7792 41.5 (2,1,-3)
54.97 1.6705 3.5 (0,0,4)
58.80 1.5704 11.2 (2,1,-4)
59.47 1.5542 14.5 (2,0,-4)
60.33 1.5343 10.0 (2,2,-2)
62.07 1.4954 1.8 (2,2,-3)
63.40 1.4672 6.7 (1,1,-5)
66.56 1.4050 3.8 (1,0,-5)
68.16 1.3758 6.9 (3,0,-3)
68.16 1.3758 2.3 (3,0,0)
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Energy Properties

Formation Energy/atom
-2.36904
eV/atom
Energy/atom
-6.27510
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-21.2041
eV/atom
Volume/atom
17.98
ų
c/a Ratio
1.6944

Electronic Properties

Metallic
Non-metal
Band Gap
1.234
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
85.368
GPa
GVRH
43.424
GPa
Young's Modulus E
111.386
GPa
Poisson Ratio ν
0.283
Pugh Ratio K/G
1.966
Vickers Hardness Est.
5.234
GPa
Ductility
Brittle
Anisotropy
0.153
Lame λ
56.419
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.571
Element Family
Metalloid-Nonmetal
Solute Fraction
0.429
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.1530
Homogeneous Poisson ν
0.2830
Debye Temperature
429.4
K
Sound Velocity
2,736.5
m/s
Homogeneity
0.2830

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-20098
Reference Citation

The crystal structure and related material properties of Ba2PbO4 were obtained from the Materials Project database (MP-ID: mp-20098, 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_Ba2PbO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.33955479
_cell_length_b   4.33955491
_cell_length_c   7.35302762
_cell_angle_alpha   107.16271173
_cell_angle_beta   107.16271119
_cell_angle_gamma   89.99999863
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2PbO4
_chemical_formula_sum   'Ba2 Pb1 O4'
_cell_volume   125.83651068
_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
  Ba  Ba0  1  0.35581795  0.35581795  0.71163690  1.0
  Ba  Ba1  1  0.64418205  0.64418205  0.28836310  1.0
  Pb  Pb2  1  -0.00000000  -0.00000000  -0.00000000  1.0
  O  O3  1  -0.00000000  0.50000000  -0.00000000  1.0
  O  O4  1  0.50000000  -0.00000000  -0.00000000  1.0
  O  O5  1  0.83831128  0.83831128  0.67662055  1.0
  O  O6  1  0.16168872  0.16168872  0.32337945  1.0
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