GePbO3

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1017566 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

GePbO3

MP-ID

mp-1017566

Elements

Sites

Density

9.2594

g/cm³

Volume

58.79

Å³

Cell a

3.8884

Cell b

3.8884

Cell c

3.8884

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 11)

2θ	d (Å)	I	hkl
22.87	3.8884	20.5	(1,0,0)
32.57	2.7495	100.0	(1,1,0)
40.17	2.2450	17.4	(1,1,1)
46.72	1.9442	28.3	(2,0,0)
52.63	1.7390	10.5	(2,1,0)
58.11	1.5875	40.1	(2,1,1)
68.22	1.3748	17.6	(2,2,0)
72.99	1.2962	5.5	(2,2,1)
77.65	1.2296	17.9	(3,1,0)
82.23	1.1724	6.2	(3,1,1)
86.75	1.1225	6.3	(2,2,2)

Get direct link

Energy Properties

Formation Energy/atom

-1.71147

eV/atom

Energy/atom

-6.34738

eV/atom

Energy above Hull

0.2178

eV/atom

Uncorrected Energy

-5.9352

eV/atom

Volume/atom

11.76

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

157.328

GPa

G_VRH

96.824

GPa

Young's Modulus E

241.027

GPa

Poisson Ratio ν

0.245

Pugh Ratio K/G

1.625

Vickers Hardness Est.

13.450

GPa

Ductility

Ductile

Anisotropy

0.778

Lame λ

92.779

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

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

2.1795

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

48.792%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6303

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.433

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.429

Family

O-rich Multi-Component

Matrix Element

O · 0.600

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.7780

Homogeneous Poisson ν

0.2450

Debye Temperature

495.1

Sound Velocity

3,587.8

m/s

Homogeneity

0.2450

Related Tasks

Related computation task IDs (5)

aaadmwbu aaadrcck aaaenbxb aaafavkk aaafssdw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1017566

Reference Citation

The crystal structure and related material properties of GePbO3 were obtained from the Materials Project database (MP-ID: mp-1017566, 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

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_GePbO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.88843700
_cell_length_b   3.88843700
_cell_length_c   3.88843700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GePbO3
_chemical_formula_sum   'Ge1 Pb1 O3'
_cell_volume   58.79294309
_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
  Ge  Ge0  1  0.50000000  0.50000000  0.50000000  1.0
  Pb  Pb1  1  0.00000000  0.00000000  0.00000000  1.0
  O  O2  1  0.00000000  0.50000000  0.50000000  1.0
  O  O3  1  0.50000000  0.50000000  0.00000000  1.0
  O  O4  1  0.50000000  0.00000000  0.50000000  1.0

Get direct link