KIrO3

高熵材料 HEA 传统材料 TRA

MP-ID: mp-639811 · Space group: Pn-3 (#201)

Materials Project API

Basic Information

Formula

KIrO3

MP-ID

mp-639811

Elements

Sites

Density

6.5178

g/cm³

Volume

853.93

Å³

Cell a

9.4873

Cell b

9.4873

Cell c

9.4873

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pn-3

Point Group

m-3

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.5236

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
13.20	6.7085	94.5	(1,1,0)
18.71	4.7436	37.4	(2,0,0)
22.96	3.8732	6.6	(2,1,1)
26.57	3.3543	2.3	(2,2,0)
28.22	3.1624	3.0	(3,0,0)
29.78	3.0001	100.0	(3,1,0)
31.27	2.8605	2.1	(3,1,1)
32.70	2.7387	12.9	(2,2,2)
35.40	2.5356	76.6	(3,2,1)
37.94	2.3718	7.4	(4,0,0)
40.33	2.2362	2.0	(3,3,0)
42.62	2.1214	1.1	(4,2,0)
44.81	2.0227	1.0	(3,3,2)
46.92	1.9366	13.3	(4,2,2)
48.96	1.8606	52.5	(5,1,0)
49.95	1.8258	1.5	(5,1,1)
52.86	1.7321	3.4	(5,2,1)
56.56	1.6271	12.5	(5,3,0)
58.36	1.5812	32.1	(6,0,0)
60.12	1.5390	17.1	(5,3,2)
61.85	1.5001	9.4	(6,2,0)
63.55	1.4639	3.3	(5,4,1)
66.89	1.3988	18.9	(6,3,1)
68.52	1.3694	4.4	(4,4,4)

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Energy Properties

Formation Energy/atom

-1.50988

eV/atom

Energy/atom

-6.47262

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.4607

eV/atom

Volume/atom

14.23

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

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

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

59.346%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0414

smaller = more stable mixing

VEC

4.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacfixn aaagaahm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-639811

Reference Citation

The crystal structure and related material properties of KIrO3 were obtained from the Materials Project database (MP-ID: mp-639811, 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_KIrO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.48725516
_cell_length_b   9.48725516
_cell_length_c   9.48725516
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KIrO3
_chemical_formula_sum   'K12 Ir12 O36'
_cell_volume   853.92896178
_cell_formula_units_Z   12
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  0.34546280  0.34546280  0.34546280  1.0
  K  K1  1  0.84546280  0.15453720  0.84546280  1.0
  K  K2  1  0.65453720  0.65453720  0.34546280  1.0
  K  K3  1  0.84546280  0.84546280  0.15453720  1.0
  K  K4  1  0.15453720  0.15453720  0.15453720  1.0
  K  K5  1  0.34546280  0.65453720  0.65453720  1.0
  K  K6  1  0.25000000  0.25000000  0.75000000  1.0
  K  K7  1  0.65453720  0.34546280  0.65453720  1.0
  K  K8  1  0.75000000  0.75000000  0.75000000  1.0
  K  K9  1  0.15453720  0.84546280  0.84546280  1.0
  K  K10  1  0.75000000  0.25000000  0.25000000  1.0
  K  K11  1  0.25000000  0.75000000  0.25000000  1.0
  Ir  Ir12  1  -0.00000000  0.34151992  0.50000000  1.0
  Ir  Ir13  1  0.50000000  0.84151992  -0.00000000  1.0
  Ir  Ir14  1  0.84151992  0.00000000  0.50000000  1.0
  Ir  Ir15  1  -0.00000000  0.50000000  0.15848008  1.0
  Ir  Ir16  1  -0.00000000  0.50000000  0.84151992  1.0
  Ir  Ir17  1  0.50000000  0.00000000  0.34151992  1.0
  Ir  Ir18  1  -0.00000000  0.65848008  0.50000000  1.0
  Ir  Ir19  1  0.50000000  0.00000000  0.65848008  1.0
  Ir  Ir20  1  0.34151992  0.50000000  -0.00000000  1.0
  Ir  Ir21  1  0.15848008  0.00000000  0.50000000  1.0
  Ir  Ir22  1  0.65848008  0.50000000  -0.00000000  1.0
  Ir  Ir23  1  0.50000000  0.15848008  -0.00000000  1.0
  O  O24  1  0.99637465  0.65347933  0.29577951  1.0
  O  O25  1  0.50362535  0.15347933  0.79577951  1.0
  O  O26  1  0.29577951  0.00362535  0.34652067  1.0
  O  O27  1  0.84652067  0.20422049  0.50362535  1.0
  O  O28  1  0.13850462  0.50000000  0.50000000  1.0
  O  O29  1  0.49637465  0.84652067  0.79577951  1.0
  O  O30  1  0.50000000  0.50000000  0.86149538  1.0
  O  O31  1  0.50000000  0.50000000  0.13850462  1.0
  O  O32  1  0.50362535  0.84652067  0.20422049  1.0
  O  O33  1  0.20422049  0.50362535  0.84652067  1.0
  O  O34  1  0.00362535  0.34652067  0.29577951  1.0
  O  O35  1  0.49637465  0.15347933  0.20422049  1.0
  O  O36  1  0.79577951  0.49637465  0.84652067  1.0
  O  O37  1  0.65347933  0.70422049  0.00362535  1.0
  O  O38  1  0.70422049  0.99637465  0.34652067  1.0
  O  O39  1  0.15347933  0.20422049  0.49637465  1.0
  O  O40  1  0.70422049  0.00362535  0.65347933  1.0
  O  O41  1  0.79577951  0.50362535  0.15347933  1.0
  O  O42  1  0.50000000  0.13850462  0.50000000  1.0
  O  O43  1  0.36149538  0.00000000  -0.00000000  1.0
  O  O44  1  -0.00000000  0.00000000  0.36149538  1.0
  O  O45  1  0.50000000  0.86149538  0.50000000  1.0
  O  O46  1  0.99637465  0.34652067  0.70422049  1.0
  O  O47  1  -0.00000000  0.36149538  -0.00000000  1.0
  O  O48  1  -0.00000000  0.00000000  0.63850462  1.0
  O  O49  1  0.84652067  0.79577951  0.49637465  1.0
  O  O50  1  0.34652067  0.70422049  0.99637465  1.0
  O  O51  1  0.15347933  0.79577951  0.50362535  1.0
  O  O52  1  0.20422049  0.49637465  0.15347933  1.0
  O  O53  1  -0.00000000  0.63850462  -0.00000000  1.0
  O  O54  1  0.34652067  0.29577951  0.00362535  1.0
  O  O55  1  0.86149538  0.50000000  0.50000000  1.0
  O  O56  1  0.65347933  0.29577951  0.99637465  1.0
  O  O57  1  0.29577951  0.99637465  0.65347933  1.0
  O  O58  1  0.00362535  0.65347933  0.70422049  1.0
  O  O59  1  0.63850462  0.00000000  -0.00000000  1.0

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