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Cs2Na2IrO4

High-Entropy Materials HEA

MP-ID: mp-616507 · Space group: C2/m (#12)

Basic Information

Formula
Cs2Na2IrO4
MP-ID
mp-616507
Elements
4
Sites
18
Density
5.4606
g/cm³
Volume
345.46
ų
Cell a
6.7549
Å
Cell b
6.7549
Å
Cell c
9.7653
Å
α Angle
77.52
°
β Angle
77.52
°
γ Angle
53.03
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
Stability
Yes
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
9.33 9.4761 7.1 (0,0,1)
15.11 5.8654 5.2 (1,1,0)
16.53 5.3639 12.7 (1,0,0)
18.08 4.9060 30.4 (1,0,1)
18.73 4.7380 4.6 (0,0,2)
19.63 4.5223 3.1 (1,1,-1)
19.90 4.4615 39.6 (1,0,-1)
21.07 4.2172 15.4 (1,1,2)
23.64 3.7633 18.4 (1,0,2)
26.89 3.3152 51.0 (2,1,1)
26.90 3.3150 41.3 (1,1,-2)
27.18 3.2810 45.1 (2,1,0)
28.25 3.1587 8.2 (0,0,3)
28.68 3.1126 4.2 (1,1,3)
29.62 3.0157 71.6 (1,-1,0)
29.63 3.0148 3.1 (2,2,1)
29.82 2.9967 10.6 (2,1,2)
30.59 2.9227 38.0 (2,1,-1)
31.12 2.8737 6.2 (1,-1,1)
31.23 2.8636 100.0 (1,0,3)
31.77 2.8167 31.4 (2,2,2)
33.41 2.6820 1.3 (2,0,0)
34.51 2.5992 2.6 (1,0,-3)
35.38 2.5370 14.6 (1,1,-3)
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Energy Properties

Formation Energy/atom
-1.50726
eV/atom
Energy/atom
-5.18833
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-4.8830
eV/atom
Volume/atom
19.19
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
5.9967
μB
Mag. Ordering
FM
Mag. Sites
10
Magnetization/Volume
0.017360
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.444
Element Family
Metalloid-Nonmetal
Solute Fraction
0.556
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2730
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.5840
J/mol·K
Ω Parameter
1.4024
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
57.293%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.2172
smaller = more stable mixing
VEC
3.222
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.609
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9183
SS Former
0
Phase Tendency
IM

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-616507
Reference Citation

The crystal structure and related material properties of Cs2Na2IrO4 were obtained from the Materials Project database (MP-ID: mp-616507, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Cs2Na2IrO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.75490583
_cell_length_b   6.75490583
_cell_length_c   9.76526882
_cell_angle_alpha   77.51626856
_cell_angle_beta   77.51626856
_cell_angle_gamma   53.03121834
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs2Na2IrO4
_chemical_formula_sum   'Cs4 Na4 Ir2 O8'
_cell_volume   345.45595201
_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
  Cs  Cs0  1  0.66694300  0.66694300  0.13621200  1.0
  Cs  Cs1  1  0.33305700  0.33305700  0.86378800  1.0
  Cs  Cs2  1  0.67018700  0.67018700  0.75855100  1.0
  Cs  Cs3  1  0.32981300  0.32981300  0.24144900  1.0
  Na  Na4  1  0.97385200  0.97385200  0.65959400  1.0
  Na  Na5  1  0.78343000  0.78343000  0.42577000  1.0
  Na  Na6  1  0.02614800  0.02614800  0.34040600  1.0
  Na  Na7  1  0.21657000  0.21657000  0.57423000  1.0
  Ir  Ir8  1  0.00000000  0.00000000  0.00000000  1.0
  Ir  Ir9  1  0.50000000  0.50000000  0.50000000  1.0
  O  O10  1  0.38924600  0.84412600  0.46953400  1.0
  O  O11  1  0.15587400  0.61075400  0.53046600  1.0
  O  O12  1  0.87511200  0.87511200  0.90725000  1.0
  O  O13  1  0.89515100  0.89515100  0.18589200  1.0
  O  O14  1  0.61075400  0.15587400  0.53046600  1.0
  O  O15  1  0.12488800  0.12488800  0.09275000  1.0
  O  O16  1  0.10484900  0.10484900  0.81410800  1.0
  O  O17  1  0.84412600  0.38924600  0.46953400  1.0
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