K3ZrOs2O9

高熵材料 HEA

MP-ID: mp-3295277 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

K3ZrOs2O9

MP-ID

mp-3295277

Elements

Sites

Density

6.0523

g/cm³

Volume

402.20

Å³

Cell a

5.7727

Cell b

5.7727

Cell c

13.9367

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

Yes

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
12.70	6.9683	3.9	(0,0,0,2)
17.74	4.9993	2.8	(1,0,-1,0)
17.74	4.9993	5.5	(1,-1,0,0)
18.86	4.7057	100.0	(1,0,-1,1)
21.88	4.0621	22.8	(1,0,-1,2)
25.57	3.4842	3.7	(0,0,0,4)
30.98	2.8864	22.9	(1,1,-2,0)
30.98	2.8864	45.7	(2,-1,-1,0)
31.29	2.8585	21.2	(1,0,-1,4)
31.29	2.8585	10.6	(1,-1,0,4)
33.61	2.6666	2.4	(2,-1,-1,2)
35.93	2.4997	1.4	(2,0,-2,0)
36.52	2.4604	7.2	(2,0,-2,1)
36.52	2.4604	3.6	(2,-2,0,1)
36.92	2.4345	24.6	(1,0,-1,5)
38.77	2.3228	1.8	(0,0,0,6)
40.59	2.2227	6.4	(2,-1,-1,4)
41.00	2.2012	1.7	(2,0,-2,3)
42.93	2.1065	1.6	(1,0,-1,6)
44.61	2.0310	21.2	(2,0,-2,4)
48.63	1.8724	7.6	(3,-1,-2,1)
48.63	1.8724	7.6	(3,-2,-1,1)
48.95	1.8609	10.6	(2,0,-2,5)
48.95	1.8609	5.3	(2,-2,0,5)

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Energy Properties

Formation Energy/atom

-1.93293

eV/atom

Energy/atom

-15.30145

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.3015

eV/atom

Volume/atom

13.41

Å³

c/a Ratio

2.4142

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.9529

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.014800

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

3.6412

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

59.413%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0889

smaller = more stable mixing

VEC

3.933

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.680

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7773

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmrl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295277

Reference Citation

The crystal structure and related material properties of K3ZrOs2O9 were obtained from the Materials Project database (MP-ID: mp-3295277, 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

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Raw CIF Data

# generated using pymatgen
data_K3ZrOs2O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.77270294
_cell_length_b   5.77270250
_cell_length_c   13.93664715
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999146
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K3ZrOs2O9
_chemical_formula_sum   'K6 Zr2 Os4 O18'
_cell_volume   402.20490259
_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  0.00000000  0.00000000  0.25000000  1.0
  K  K1  1  0.00000000  0.00000000  0.75000000  1.0
  K  K2  1  0.33333300  0.66666700  0.40068361  1.0
  K  K3  1  0.66666700  0.33333300  0.59931639  1.0
  K  K4  1  0.66666700  0.33333300  0.90068361  1.0
  K  K5  1  0.33333300  0.66666700  0.09931639  1.0
  Zr  Zr6  1  0.00000000  0.00000000  0.50000000  1.0
  Zr  Zr7  1  0.00000000  0.00000000  0.00000000  1.0
  Os  Os8  1  0.66666700  0.33333300  0.34003696  1.0
  Os  Os9  1  0.33333300  0.66666700  0.65996304  1.0
  Os  Os10  1  0.33333300  0.66666700  0.84003696  1.0
  Os  Os11  1  0.66666700  0.33333300  0.15996304  1.0
  O  O12  1  0.51203978  0.48796022  0.25000000  1.0
  O  O13  1  0.51203978  0.02407756  0.25000000  1.0
  O  O14  1  0.97592244  0.48796022  0.25000000  1.0
  O  O15  1  0.48796022  0.51203978  0.75000000  1.0
  O  O16  1  0.48796022  0.97592244  0.75000000  1.0
  O  O17  1  0.02407756  0.51203978  0.75000000  1.0
  O  O18  1  0.34714944  0.17357472  0.41602084  1.0
  O  O19  1  0.82642528  0.17357472  0.41602084  1.0
  O  O20  1  0.82642528  0.65285056  0.41602084  1.0
  O  O21  1  0.65285056  0.82642528  0.58397916  1.0
  O  O22  1  0.17357472  0.82642528  0.58397916  1.0
  O  O23  1  0.17357472  0.34714944  0.58397916  1.0
  O  O24  1  0.65285056  0.82642528  0.91602084  1.0
  O  O25  1  0.17357472  0.82642528  0.91602084  1.0
  O  O26  1  0.17357472  0.34714944  0.91602084  1.0
  O  O27  1  0.34714944  0.17357472  0.08397916  1.0
  O  O28  1  0.82642528  0.17357472  0.08397916  1.0
  O  O29  1  0.82642528  0.65285056  0.08397916  1.0

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