Na2H6Ir

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1022729 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Na2H6Ir

MP-ID

mp-1022729

Elements

Sites

Density

4.0265

g/cm³

Volume

100.73

Å³

Cell a

5.2226

Cell b

5.2226

Cell c

5.2226

α Angle

60.00

β Angle

60.00

γ Angle

60.00

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 16)

2θ	d (Å)	I	hkl
20.83	4.2642	100.0	(1,1,1)
24.10	3.6929	29.6	(1,1,0)
34.34	2.6113	65.9	(2,1,1)
40.51	2.2269	54.1	(2,2,1)
42.39	2.1321	8.0	(2,2,2)
49.36	1.8465	12.7	(2,2,0)
54.13	1.6944	23.3	(3,2,2)
55.65	1.6515	12.7	(3,2,1)
61.51	1.5076	24.4	(3,3,2)
65.69	1.4214	17.8	(3,3,3)
72.38	1.3057	7.7	(4,2,2)
76.27	1.2484	17.5	(4,3,2)
77.55	1.2310	6.4	(3,0,-1)
82.62	1.1678	10.5	(4,3,1)
86.38	1.1263	6.5	(3,-1,-1)
87.63	1.1135	3.9	(4,4,2)

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Energy Properties

Formation Energy/atom

-0.15736

eV/atom

Energy/atom

-9.07051

eV/atom

Energy above Hull

0.1906

eV/atom

Uncorrected Energy

-3.6211

eV/atom

Volume/atom

11.19

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.9555

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.009490

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

H · 0.667

Element Family

Alkali-AlkEarth

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8487

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.0560

J/mol·K

Ω Parameter

0.7745

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

94.906%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5280

smaller = more stable mixing

VEC

1.889

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.609

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7725

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.451

Family

H-rich Multi-Component

Matrix Element

H · 0.667

Related Tasks

Related computation task IDs (5)

aaadbtmu aaadodvp aaadvrdo aaaeqefk aaafbbre

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1022729

Reference Citation

The crystal structure and related material properties of Na2H6Ir were obtained from the Materials Project database (MP-ID: mp-1022729, 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_Na2H6Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22260866
_cell_length_b   5.22260866
_cell_length_c   5.22260866
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2H6Ir
_chemical_formula_sum   'Na2 H6 Ir1'
_cell_volume   100.72736108
_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
  Na  Na0  1  0.75000000  0.75000000  0.75000000  1.0
  Na  Na1  1  0.25000000  0.25000000  0.25000000  1.0
  H  H2  1  0.77162900  0.77162900  0.22837100  1.0
  H  H3  1  0.22837100  0.77162900  0.22837100  1.0
  H  H4  1  0.77162900  0.22837100  0.22837100  1.0
  H  H5  1  0.22837100  0.22837100  0.77162900  1.0
  H  H6  1  0.77162900  0.22837100  0.77162900  1.0
  H  H7  1  0.22837100  0.77162900  0.77162900  1.0
  Ir  Ir8  1  0.00000000  0.00000000  0.00000000  1.0

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