PbAuO2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-997014 · Space group: P2/m (#10)

Materials Project API

Basic Information

Formula

PbAuO2

MP-ID

mp-997014

Elements

Sites

Density

9.6388

g/cm³

Volume

150.28

Å³

Cell a

3.6696

Cell b

6.5870

Cell c

6.6607

α Angle

68.98

β Angle

90.00

γ Angle

90.00

Space Group

P2/m

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
28.72	3.1087	45.6	(0,0,2)
29.05	3.0742	50.6	(0,2,0)
29.33	3.0455	100.0	(1,1,1)
32.81	2.7297	31.2	(0,2,2)
34.19	2.6229	55.5	(1,1,-1)
47.90	1.8992	28.2	(1,1,3)
48.32	1.8835	28.3	(1,3,1)
48.55	1.8752	13.6	(0,2,-2)
49.69	1.8348	13.3	(2,0,0)
55.89	1.6450	9.1	(0,2,4)
56.44	1.6303	14.7	(1,3,3)
56.47	1.6296	8.2	(0,4,2)
57.55	1.6016	16.7	(1,1,-3)
57.92	1.5921	13.8	(1,3,-1)
58.40	1.5801	13.3	(2,0,2)
58.59	1.5755	14.5	(2,2,0)
59.47	1.5543	6.5	(0,0,4)
60.20	1.5371	5.9	(0,4,0)
60.83	1.5228	11.4	(2,2,2)
68.78	1.3648	4.7	(0,4,4)
72.01	1.3115	8.5	(2,2,-2)
77.11	1.2369	5.9	(1,1,5)
78.02	1.2248	7.0	(2,2,4)
78.08	1.2239	6.4	(1,5,1)

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Energy Properties

Formation Energy/atom

-0.95284

eV/atom

Energy/atom

-5.17345

eV/atom

Energy above Hull

0.0219

eV/atom

Uncorrected Energy

-4.8300

eV/atom

Volume/atom

18.79

Å³

c/a Ratio

1.8151

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

3.1144

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

46.417%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5080

smaller = more stable mixing

VEC

5.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.421

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.494

Family

O-rich Multi-Component

Matrix Element

O · 0.500

Related Tasks

Related computation task IDs (5)

aaadeema aaadoebu aaadvvqi aaaeqest aaafibtw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-997014

Reference Citation

The crystal structure and related material properties of PbAuO2 were obtained from the Materials Project database (MP-ID: mp-997014, 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…

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Raw CIF Data

# generated using pymatgen
data_PbAuO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.66959900
_cell_length_b   6.58698900
_cell_length_c   6.66071771
_cell_angle_alpha   68.97563377
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PbAuO2
_chemical_formula_sum   'Pb2 Au2 O4'
_cell_volume   150.28213996
_cell_formula_units_Z   2
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
  Pb  Pb0  1  0.00000000  0.00000000  0.50000000  1.0
  Pb  Pb1  1  0.50000000  0.50000000  0.50000000  1.0
  Au  Au2  1  0.00000000  0.50000000  0.00000000  1.0
  Au  Au3  1  0.50000000  0.00000000  0.00000000  1.0
  O  O4  1  0.50000000  0.13895200  0.67448800  1.0
  O  O5  1  0.00000000  0.41527000  0.32500300  1.0
  O  O6  1  0.50000000  0.86104800  0.32551200  1.0
  O  O7  1  0.00000000  0.58473000  0.67499700  1.0

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