K8Li3Cr4O16

High-Entropy Materials HEA

MP-ID: mp-782640 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

K8Li3Cr4O16

MP-ID

mp-782640

Elements

Sites

Density

2.5423

g/cm³

Volume

520.96

Å³

Cell a

5.6732

Cell b

8.2944

Cell c

11.1235

α Angle

91.21

β Angle

95.41

γ Angle

90.20

Space Group

Point Group

Crystal System

Triclinic

Bravais Lattice

Stability

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
16.01	5.5357	31.2	(0,0,2)
16.94	5.2351	19.3	(1,0,-1)
19.08	4.6504	11.3	(0,1,-2)
19.47	4.5591	4.4	(0,1,2)
20.01	4.4367	10.5	(1,1,-1)
20.10	4.4168	7.7	(1,-1,-1)
21.09	4.2120	61.2	(1,-1,1)
21.36	4.1602	53.3	(1,1,1)
21.43	4.1462	57.0	(0,2,0)
22.74	3.9105	2.0	(0,2,-1)
23.84	3.7323	12.3	(1,1,-2)
24.07	3.6966	16.5	(1,-1,-2)
24.12	3.6904	1.2	(0,0,3)
25.73	3.4628	3.5	(1,-1,2)
26.09	3.4151	3.2	(1,1,2)
26.22	3.3988	15.6	(0,1,-3)
26.58	3.3533	29.8	(0,2,-2)
26.60	3.3512	5.6	(1,-2,0)
26.65	3.3451	12.0	(0,1,3)
26.74	3.3334	8.9	(1,2,0)
27.15	3.2849	35.1	(0,2,2)
27.37	3.2582	76.5	(1,2,-1)
27.51	3.2424	76.9	(1,-2,-1)
27.60	3.2323	72.4	(1,0,-3)

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Energy Properties

Formation Energy/atom

-2.01246

eV/atom

Energy/atom

-6.28850

eV/atom

Energy above Hull

0.0377

eV/atom

Uncorrected Energy

-5.6760

eV/atom

Volume/atom

16.81

Å³

c/a Ratio

1.9607

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.0007

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.005760

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.516

Element Family

Metalloid-Nonmetal

Solute Fraction

0.484

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1812

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.8201

J/mol·K

Ω Parameter

3.8503

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

56.668%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.2073

smaller = more stable mixing

VEC

3.194

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.123

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8520

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabxdhl aaaefiha

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-782640

Reference Citation

The crystal structure and related material properties of K8Li3Cr4O16 were obtained from the Materials Project database (MP-ID: mp-782640, 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_K8Li3Cr4O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.67315000
_cell_length_b   8.29442082
_cell_length_c   11.12346630
_cell_angle_alpha   91.20526904
_cell_angle_beta   95.41377993
_cell_angle_gamma   90.20448363
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K8Li3Cr4O16
_chemical_formula_sum   'K8 Li3 Cr4 O16'
_cell_volume   520.96197911
_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
  K  K0  1  0.21097700  0.00545100  0.83872700  1.0
  K  K1  1  0.18574000  0.73767900  0.36652700  1.0
  K  K2  1  0.28333400  0.52426100  0.67145500  1.0
  K  K3  1  0.69985500  0.76447200  0.85943700  1.0
  K  K4  1  0.29770800  0.23608100  0.12801700  1.0
  K  K5  1  0.71242900  0.49889900  0.32486400  1.0
  K  K6  1  0.81551200  0.24769000  0.62136700  1.0
  K  K7  1  0.76705800  0.98834700  0.20436900  1.0
  Li  Li8  1  0.28674400  0.47288400  0.93165800  1.0
  Li  Li9  1  0.21332900  0.97320400  0.56975600  1.0
  Li  Li10  1  0.70956400  0.52802400  0.06714300  1.0
  Cr  Cr11  1  0.20218700  0.72018600  0.06637100  1.0
  Cr  Cr12  1  0.30158300  0.22361500  0.43587900  1.0
  Cr  Cr13  1  0.71035400  0.78432700  0.55895900  1.0
  Cr  Cr14  1  0.79023300  0.27945200  0.93517800  1.0
  O  O15  1  0.06239100  0.30440400  0.87737100  1.0
  O  O16  1  0.16969400  0.69520300  0.90949700  1.0
  O  O17  1  0.13640600  0.06689800  0.38437000  1.0
  O  O18  1  0.17647800  0.40020100  0.40376800  1.0
  O  O19  1  0.33897300  0.20431800  0.58678900  1.0
  O  O20  1  0.43964600  0.81444600  0.62049700  1.0
  O  O21  1  0.31059800  0.90982200  0.09683000  1.0
  O  O22  1  0.60989300  0.44199400  0.89118000  1.0
  O  O23  1  0.38670500  0.55940600  0.11123300  1.0
  O  O24  1  0.68251500  0.09135500  0.90106000  1.0
  O  O25  1  0.55901700  0.21411600  0.37722600  1.0
  O  O26  1  0.66779700  0.79737300  0.40392500  1.0
  O  O27  1  0.79773000  0.58763400  0.58655300  1.0
  O  O28  1  0.91413500  0.92597100  0.62345300  1.0
  O  O29  1  0.82122900  0.30153400  0.09297000  1.0
  O  O30  1  0.93522800  0.69384600  0.12797200  1.0

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