K3MgIr2O9

高熵材料 HEA

MP-ID: mp-3295002 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

K3MgIr2O9

MP-ID

mp-3295002

Elements

Sites

Density

5.5929

g/cm³

Volume

397.86

Å³

Cell a

5.7682

Cell b

5.7682

Cell c

13.8080

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

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 24)

2θ	d (Å)	I	hkl
12.82	6.9040	4.8	(0,0,0,2)
17.76	4.9954	26.5	(1,0,-1,0)
18.89	4.6974	100.0	(1,0,-1,1)
21.96	4.0471	2.7	(1,0,-1,2)
25.81	3.4520	12.6	(0,0,0,4)
26.33	3.3849	2.5	(1,-1,0,3)
26.33	3.3849	1.2	(1,0,-1,3)
31.01	2.8841	19.0	(1,-2,1,0)
31.01	2.8841	38.1	(2,-1,-1,0)
31.50	2.8399	17.9	(1,-1,0,4)
31.50	2.8399	9.0	(1,0,-1,4)
33.68	2.6612	1.3	(1,-2,1,2)
33.68	2.6612	2.5	(2,-1,-1,2)
35.96	2.4977	3.1	(2,-2,0,0)
35.96	2.4977	1.6	(2,0,-2,0)
36.56	2.4578	6.9	(2,-2,0,1)
36.56	2.4578	3.5	(2,0,-2,1)
37.20	2.4169	27.1	(1,0,-1,5)
40.77	2.2133	16.1	(2,-1,-1,4)
40.77	2.2133	8.0	(1,1,-2,4)
43.29	2.0902	2.7	(1,0,-1,6)
44.79	2.0236	12.1	(2,-2,0,4)
44.79	2.0236	6.0	(2,0,-2,4)
48.20	1.8881	1.8	(3,-2,-1,0)

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Energy Properties

Formation Energy/atom

-1.38817

eV/atom

Energy/atom

-13.43455

eV/atom

Energy above Hull

0.0029

eV/atom

Uncorrected Energy

-13.4346

eV/atom

Volume/atom

13.26

Å³

c/a Ratio

2.3938

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.1157

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.015370

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0776

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9589

J/mol·K

Ω Parameter

2.7914

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

59.391%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0905

smaller = more stable mixing

VEC

3.933

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.691

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7773

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmgw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295002

Reference Citation

The crystal structure and related material properties of K3MgIr2O9 were obtained from the Materials Project database (MP-ID: mp-3295002, 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_K3MgIr2O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.76815317
_cell_length_b   5.76815427
_cell_length_c   13.80797339
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001021
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K3MgIr2O9
_chemical_formula_sum   'K6 Mg2 Ir4 O18'
_cell_volume   397.86357431
_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
  K  K0  1  0.33333300  0.66666700  0.90082301  1.0
  K  K1  1  0.66666700  0.33333300  0.09917699  1.0
  K  K2  1  0.00000000  0.00000000  0.25000000  1.0
  K  K3  1  0.33333300  0.66666700  0.59917699  1.0
  K  K4  1  0.66666700  0.33333300  0.40082301  1.0
  K  K5  1  0.00000000  0.00000000  0.75000000  1.0
  Mg  Mg6  1  0.00000000  0.00000000  0.00000000  1.0
  Mg  Mg7  1  0.00000000  0.00000000  0.50000000  1.0
  Ir  Ir8  1  0.33333300  0.66666700  0.35298772  1.0
  Ir  Ir9  1  0.66666700  0.33333300  0.64701228  1.0
  Ir  Ir10  1  0.33333300  0.66666700  0.14701228  1.0
  Ir  Ir11  1  0.66666700  0.33333300  0.85298772  1.0
  O  O12  1  0.52594819  0.47405181  0.75000000  1.0
  O  O13  1  0.65444035  0.82721967  0.07913336  1.0
  O  O14  1  0.17278033  0.34555965  0.07913336  1.0
  O  O15  1  0.47405181  0.94810262  0.25000000  1.0
  O  O16  1  0.65444035  0.82721967  0.42086664  1.0
  O  O17  1  0.82721967  0.65444035  0.57913336  1.0
  O  O18  1  0.34555965  0.17278033  0.92086664  1.0
  O  O19  1  0.52594819  0.05189738  0.75000000  1.0
  O  O20  1  0.17278033  0.82721967  0.42086664  1.0
  O  O21  1  0.82721967  0.17278033  0.57913336  1.0
  O  O22  1  0.82721967  0.17278033  0.92086664  1.0
  O  O23  1  0.17278033  0.34555965  0.42086664  1.0
  O  O24  1  0.34555965  0.17278033  0.57913336  1.0
  O  O25  1  0.94810262  0.47405181  0.75000000  1.0
  O  O26  1  0.82721967  0.65444035  0.92086664  1.0
  O  O27  1  0.17278033  0.82721967  0.07913336  1.0
  O  O28  1  0.05189738  0.52594819  0.25000000  1.0
  O  O29  1  0.47405181  0.52594819  0.25000000  1.0

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