Pt2PbO4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-909339 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Pt2PbO4

MP-ID

mp-909339

Elements

Sites

Density

11.2423

g/cm³

Volume

195.37

Å³

Cell a

5.7433

Cell b

6.2280

Cell c

6.7710

α Angle

115.83

β Angle

96.63

γ Angle

109.58

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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
15.28	5.7975	8.0	(0,0,1)
16.41	5.4021	13.9	(0,1,-1)
17.23	5.1473	5.1	(1,0,0)
17.53	5.0579	25.3	(0,1,0)
18.55	4.7832	100.0	(1,-1,0)
19.21	4.6212	1.6	(1,0,-1)
21.69	4.0977	14.8	(1,-1,1)
25.89	3.4408	1.1	(1,1,-1)
26.47	3.3678	13.3	(1,0,1)
26.58	3.3530	3.2	(0,1,-2)
29.51	3.0272	8.3	(1,-2,1)
29.62	3.0157	15.5	(1,1,0)
30.37	2.9435	30.4	(1,0,-2)
30.57	2.9240	3.1	(0,2,-1)
30.85	2.8987	22.0	(0,0,2)
32.90	2.7226	13.2	(1,-1,2)
33.17	2.7011	7.7	(0,2,-2)
33.45	2.6785	31.8	(2,0,-1)
34.36	2.6099	20.7	(2,-1,-1)
34.73	2.5829	3.6	(1,-2,2)
34.86	2.5737	19.4	(2,0,0)
35.50	2.5289	55.1	(0,2,0)
37.61	2.3916	22.4	(2,-2,0)
38.98	2.3106	4.0	(2,0,-2)

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Energy Properties

Formation Energy/atom

0.16989

eV/atom

Energy/atom

-4.92251

eV/atom

Energy above Hull

1.2896

eV/atom

Uncorrected Energy

-4.5299

eV/atom

Volume/atom

13.96

Å³

c/a Ratio

1.1789

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0016

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

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

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

7.9397

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

46.852%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5660

smaller = more stable mixing

VEC

5.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.701

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.362

Family

O-rich Multi-Component

Matrix Element

O · 0.571

Related Tasks

Related computation task IDs (1)

aaabztep

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-909339

Reference Citation

The crystal structure and related material properties of Pt2PbO4 were obtained from the Materials Project database (MP-ID: mp-909339, 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

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Raw CIF Data

# generated using pymatgen
data_Pt2PbO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.74331600
_cell_length_b   6.22796675
_cell_length_c   6.77100851
_cell_angle_alpha   115.82981506
_cell_angle_beta   96.63217136
_cell_angle_gamma   109.58396352
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pt2PbO4
_chemical_formula_sum   'Pt4 Pb2 O8'
_cell_volume   195.37398640
_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
  Pt  Pt0  1  0.50000000  0.50000000  0.50000000  1.0
  Pt  Pt1  1  0.00000000  0.00000000  0.50000000  1.0
  Pt  Pt2  1  0.50000000  0.50000000  0.00000000  1.0
  Pt  Pt3  1  0.50000000  0.00000000  0.50000000  1.0
  Pb  Pb4  1  0.85720000  0.95988000  0.14410400  1.0
  Pb  Pb5  1  0.14280000  0.04012000  0.85589600  1.0
  O  O6  1  0.51849800  0.41539600  0.72331700  1.0
  O  O7  1  0.48150200  0.58460400  0.27668300  1.0
  O  O8  1  0.83456100  0.51468000  0.15858000  1.0
  O  O9  1  0.16543900  0.48532000  0.84142000  1.0
  O  O10  1  0.87021600  0.66495400  0.49513500  1.0
  O  O11  1  0.12978400  0.33504600  0.50486500  1.0
  O  O12  1  0.36777000  0.05354000  0.27508500  1.0
  O  O13  1  0.63223000  0.94646000  0.72491500  1.0

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