MoIrO6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1047086 · Space group: P2_1/c (#14)

Materials Project API

Basic Information

Formula

MoIrO6

MP-ID

mp-1047086

Elements

Sites

Density

6.2328

g/cm³

Volume

204.69

Å³

Cell a

5.2512

Cell b

5.2161

Cell c

9.1165

α Angle

55.06

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/c

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
20.67	4.2965	11.1	(1,0,1)
20.76	4.2787	5.5	(0,1,2)
20.77	4.2758	5.5	(0,1,0)
23.81	3.7365	52.6	(0,0,2)
24.05	3.7007	100.0	(1,1,1)
34.09	2.6300	25.6	(1,1,3)
34.11	2.6287	25.5	(1,1,-1)
34.15	2.6256	14.2	(2,0,0)
34.39	2.6081	13.4	(0,2,2)
40.06	2.2506	2.2	(1,0,3)
40.10	2.2485	2.2	(0,1,4)
40.30	2.2378	1.4	(2,1,2)
40.31	2.2374	3.1	(2,1,0)
40.45	2.2299	1.3	(1,2,3)
40.47	2.2291	3.2	(1,2,1)
42.06	2.1483	9.6	(2,0,2)
42.24	2.1393	5.0	(0,2,4)
42.27	2.1379	5.0	(0,2,0)
48.74	1.8683	9.9	(0,0,4)
49.24	1.8503	18.0	(2,2,2)
53.69	1.7073	1.3	(2,1,-2)
53.78	1.7045	1.3	(1,2,5)
53.79	1.7043	1.0	(3,0,1)
55.05	1.6681	10.0	(1,1,5)

Get direct link

Energy Properties

Formation Energy/atom

-1.43508

eV/atom

Energy/atom

-7.60656

eV/atom

Energy above Hull

0.0183

eV/atom

Uncorrected Energy

-15.5308

eV/atom

Volume/atom

12.79

Å³

c/a Ratio

1.7361

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.1126

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000550

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.750

Element Family

Metalloid-Nonmetal

Solute Fraction

0.250

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7356

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.1160

J/mol·K

Ω Parameter

2.7975

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.289%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5457

smaller = more stable mixing

VEC

4.875

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.630

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.651

Family

O-rich Multi-Component

Matrix Element

O · 0.750

Related Tasks

Related computation task IDs (3)

aaachozb aaaduvvf aaagbhdb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1047086

Reference Citation

The crystal structure and related material properties of MoIrO6 were obtained from the Materials Project database (MP-ID: mp-1047086, 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_MoIrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.25116234
_cell_length_b   5.21611927
_cell_length_c   9.11649329
_cell_angle_alpha   55.05777642
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoIrO6
_chemical_formula_sum   'Mo2 Ir2 O12'
_cell_volume   204.69235007
_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
  Mo  Mo0  1  0.50000000  0.00000000  0.00000000  1.0
  Mo  Mo1  1  -0.00000000  0.00000000  0.50000000  1.0
  Ir  Ir2  1  0.50000000  0.50000000  0.50000000  1.0
  Ir  Ir3  1  -0.00000000  0.50000000  0.00000000  1.0
  O  O4  1  0.49222278  0.70221624  0.24980056  1.0
  O  O5  1  0.20536467  0.82008345  0.97581648  1.0
  O  O6  1  0.20476328  0.27193767  0.52393085  1.0
  O  O7  1  0.70476328  0.72806233  0.97606915  1.0
  O  O8  1  0.70536467  0.17991655  0.52418352  1.0
  O  O9  1  0.99222278  0.29778376  0.25019944  1.0
  O  O10  1  0.00777722  0.70221624  0.74980056  1.0
  O  O11  1  0.29463533  0.82008345  0.47581648  1.0
  O  O12  1  0.29523672  0.27193767  0.02393085  1.0
  O  O13  1  0.79463533  0.17991655  0.02418352  1.0
  O  O14  1  0.79523672  0.72806233  0.47606915  1.0
  O  O15  1  0.50777722  0.29778376  0.75019944  1.0

Get direct link