MoOs(PbO3)2

High-Entropy Materials HEA

MP-ID: mp-1080023 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

MoOs(PbO3)2

MP-ID

mp-1080023

Elements

Sites

Density

9.7600

g/cm³

Volume

135.53

Å³

Cell a

5.7653

Cell b

5.7653

Cell c

5.7653

α Angle

90.02

β Angle

119.99

γ Angle

119.99

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 18)

2θ	d (Å)	I	hkl
18.85	4.7076	6.4	(1,0,-1)
21.80	4.0774	1.9	(0,1,-1)
31.02	2.8831	50.0	(1,1,-1)
31.02	2.8827	100.0	(2,-1,-1)
36.55	2.4587	2.2	(1,1,-2)
36.56	2.4581	1.1	(2,-1,-2)
38.24	2.3538	6.6	(2,0,-2)
44.44	2.0387	26.7	(0,2,-2)
44.45	2.0380	13.4	(2,-2,-2)
55.18	1.6645	41.0	(2,1,-3)
55.19	1.6642	20.5	(3,-1,-3)
64.66	1.4416	8.5	(2,2,-2)
64.67	1.4413	17.0	(4,-2,-2)
73.44	1.2894	9.1	(1,3,-3)
73.44	1.2893	9.1	(1,2,-4)
73.47	1.2890	9.1	(4,-3,-3)
77.67	1.2293	1.4	(2,2,-4)
81.85	1.1769	8.8	(4,0,-4)

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Energy Properties

Formation Energy/atom

-1.53273

eV/atom

Energy/atom

-7.45134

eV/atom

Energy above Hull

0.1336

eV/atom

Uncorrected Energy

-6.7189

eV/atom

Volume/atom

13.55

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0041

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.000030

μB/Å³

Elastic Properties

Elastic data not available

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

1.0889

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0531

J/mol·K

Ω Parameter

1.4963

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

49.339%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5825

smaller = more stable mixing

VEC

4.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

4.678

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7855

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadodhp aaaduspr aaadxssf aaaeqcym aaafbbql

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1080023

Reference Citation

The crystal structure and related material properties of MoOs(PbO3)2 were obtained from the Materials Project database (MP-ID: mp-1080023, 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_MoOs(PbO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.76529191
_cell_length_b   5.76529191
_cell_length_c   5.76529191
_cell_angle_alpha   90.01908452
_cell_angle_beta   119.98898216
_cell_angle_gamma   119.98898216
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoOs(PbO3)2
_chemical_formula_sum   'Mo1 Os1 Pb2 O6'
_cell_volume   135.52555633
_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
  Mo  Mo0  1  0.00000000  0.00000000  0.00000000  1.0
  Os  Os1  1  0.00000000  0.50000000  0.50000000  1.0
  Pb  Pb2  1  0.50000000  0.25000000  0.75000000  1.0
  Pb  Pb3  1  0.50000000  0.75000000  0.25000000  1.0
  O  O4  1  0.00000000  0.25805500  0.25805500  1.0
  O  O5  1  0.00000000  0.74194500  0.74194500  1.0
  O  O6  1  0.00000000  0.25807500  0.74192500  1.0
  O  O7  1  0.00000000  0.74192500  0.25807500  1.0
  O  O8  1  0.48385100  0.74192500  0.74192500  1.0
  O  O9  1  0.51614900  0.25807500  0.25807500  1.0

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