Na3Cd2IrO6

高熵材料 HEA

MP-ID: mp-9741 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Na3Cd2IrO6

MP-ID

mp-9741

Elements

Sites

Density

6.2000

g/cm³

Volume

155.88

Å³

Cell a

5.7770

Cell b

5.7770

Cell c

5.7398

α Angle

79.97

β Angle

79.97

γ Angle

119.80

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

Yes

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
16.47	5.3824	100.0	(0,0,1)
17.75	4.9979	5.0	(1,-1,0)
18.59	4.7740	9.1	(1,0,0)
20.76	4.2780	6.2	(1,0,1)
24.30	3.6624	3.3	(1,-1,1)
28.53	3.1288	1.9	(1,0,-1)
31.31	2.8574	17.7	(1,1,1)
31.50	2.8405	34.6	(2,-1,0)
32.87	2.7246	43.5	(2,-1,1)
32.97	2.7169	21.5	(1,1,0)
33.29	2.6912	21.3	(0,0,2)
38.02	2.3667	30.3	(1,1,2)
38.43	2.3426	59.2	(2,-1,-1)
41.84	2.1591	13.5	(2,-1,2)
42.14	2.1442	6.6	(1,1,-1)
50.27	1.8149	6.1	(1,1,3)
50.80	1.7974	12.0	(2,-1,-2)
50.87	1.7950	1.0	(2,1,2)
50.90	1.7941	3.3	(0,0,3)
54.95	1.6710	18.9	(3,0,1)
55.13	1.6660	9.4	(3,-3,0)
55.38	1.6590	18.2	(2,-1,3)
55.81	1.6472	9.0	(1,1,-2)
57.59	1.6004	7.0	(3,0,2)

Get direct link

Energy Properties

Formation Energy/atom

-1.53080

eV/atom

Energy/atom

-5.23675

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-4.8933

eV/atom

Volume/atom

12.99

Å³

c/a Ratio

0.9936

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0028

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.012850

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

1.1988

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9672

J/mol·K

Ω Parameter

0.5435

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

48.644%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0808

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.206

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8648

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadmzul aaadrmzl aaadxind aaaeubxm aaafivsw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9741

Reference Citation

The crystal structure and related material properties of Na3Cd2IrO6 were obtained from the Materials Project database (MP-ID: mp-9741, 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_Na3Cd2IrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.77697810
_cell_length_b   5.77697810
_cell_length_c   5.73982229
_cell_angle_alpha   79.96665444
_cell_angle_beta   79.96665444
_cell_angle_gamma   119.79767390
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na3Cd2IrO6
_chemical_formula_sum   'Na3 Cd2 Ir1 O6'
_cell_volume   155.87894058
_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  0.50000000  0.50000000  0.50000000  1.0
  Na  Na1  1  0.16442000  0.83558000  0.50000000  1.0
  Na  Na2  1  0.83558000  0.16442000  0.50000000  1.0
  Cd  Cd3  1  0.33260000  0.66740000  0.00000000  1.0
  Cd  Cd4  1  0.66740000  0.33260000  0.00000000  1.0
  Ir  Ir5  1  0.00000000  0.00000000  0.00000000  1.0
  O  O6  1  0.21870700  0.21870700  0.20477900  1.0
  O  O7  1  0.78129300  0.78129300  0.79522100  1.0
  O  O8  1  0.64093500  0.92975400  0.21466900  1.0
  O  O9  1  0.07024600  0.35906500  0.78533100  1.0
  O  O10  1  0.92975400  0.64093500  0.21466900  1.0
  O  O11  1  0.35906500  0.07024600  0.78533100  1.0

Get direct link