KLiSb3O8

High-Entropy Materials HEA

MP-ID: mp-877684 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

KLiSb3O8

MP-ID

mp-877684

Elements

Sites

Density

4.9880

g/cm³

Volume

538.63

Å³

Cell a

8.8037

Cell b

8.8068

Cell c

8.9649

α Angle

108.20

β Angle

107.47

γ Angle

112.08

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
11.80	7.4971	55.1	(0,0,1)
12.12	7.3032	56.9	(1,-1,0)
12.33	7.1814	100.0	(1,0,0)
12.33	7.1811	52.4	(0,1,-1)
12.37	7.1547	12.6	(0,1,0)
12.38	7.1505	28.5	(1,0,-1)
16.88	5.2537	70.9	(1,-1,1)
17.02	5.2092	44.2	(1,-1,-1)
18.03	4.9186	12.0	(1,1,-1)
20.80	4.2715	1.9	(1,0,1)
20.80	4.2705	27.2	(0,1,-2)
20.88	4.2539	3.1	(0,1,1)
20.89	4.2521	12.4	(1,0,-2)
21.16	4.1987	4.5	(1,-2,1)
21.16	4.1980	48.6	(2,-1,0)
21.25	4.1820	13.9	(1,-2,0)
21.25	4.1804	21.5	(2,-1,-1)
21.60	4.1134	2.3	(1,1,0)
21.61	4.1117	33.3	(1,1,-2)
21.78	4.0803	11.0	(0,2,-1)
21.79	4.0789	32.8	(2,0,-1)
23.74	3.7485	7.1	(0,0,2)
24.38	3.6516	21.4	(2,-2,0)
24.80	3.5907	34.8	(2,0,0)

Get direct link

Energy Properties

Formation Energy/atom

3.04981

eV/atom

Energy/atom

-1.18180

eV/atom

Energy above Hull

5.0770

eV/atom

Uncorrected Energy

-0.7590

eV/atom

Volume/atom

13.81

Å³

c/a Ratio

1.0183

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.8289

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.007110

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.615

Element Family

Metalloid-Nonmetal

Solute Fraction

0.385

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0318

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.5781

J/mol·K

Ω Parameter

0.6910

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

53.130%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9660

smaller = more stable mixing

VEC

3.769

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.763

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7443

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabxyjc aaabzemy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-877684

Reference Citation

The crystal structure and related material properties of KLiSb3O8 were obtained from the Materials Project database (MP-ID: mp-877684, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_KLiSb3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.80373800
_cell_length_b   8.80678330
_cell_length_c   8.96492193
_cell_angle_alpha   108.19695581
_cell_angle_beta   107.47258040
_cell_angle_gamma   112.08219702
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KLiSb3O8
_chemical_formula_sum   'K3 Li3 Sb9 O24'
_cell_volume   538.62732775
_cell_formula_units_Z   3
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  0.95125000  0.91236400  0.92906900  1.0
  K  K1  1  0.47830600  0.47343800  0.01697700  1.0
  K  K2  1  0.09094600  0.08136200  0.03855500  1.0
  Li  Li3  1  0.81234100  0.60776200  0.54266000  1.0
  Li  Li4  1  0.42754900  0.22310000  0.54164600  1.0
  Li  Li5  1  0.45109200  0.97005500  0.74722600  1.0
  Sb  Sb6  1  0.67064900  0.15330200  0.16634700  1.0
  Sb  Sb7  1  0.55626800  0.67347000  0.47777500  1.0
  Sb  Sb8  1  0.12893100  0.31700200  0.51722300  1.0
  Sb  Sb9  1  0.18598800  0.00106500  0.49173200  1.0
  Sb  Sb10  1  0.00045200  0.50869000  0.82379800  1.0
  Sb  Sb11  1  0.68151800  0.18992900  0.82392900  1.0
  Sb  Sb12  1  0.03510600  0.67436700  0.31768000  1.0
  Sb  Sb13  1  0.00979100  0.49167200  0.16648800  1.0
  Sb  Sb14  1  0.79240400  0.98028400  0.51802100  1.0
  O  O15  1  0.48516800  0.76304600  0.34664600  1.0
  O  O16  1  0.17174700  0.22180300  0.63549800  1.0
  O  O17  1  0.81612800  0.87490700  0.65726400  1.0
  O  O18  1  0.58467600  0.20688400  0.29018300  1.0
  O  O19  1  0.06632600  0.43006900  0.72181300  1.0
  O  O20  1  0.78407400  0.17833500  0.68871500  1.0
  O  O21  1  0.44570100  0.40745500  0.36452900  1.0
  O  O22  1  0.16448800  0.86867400  0.63997400  1.0
  O  O23  1  0.87400400  0.57777800  0.63985300  1.0
  O  O24  1  0.05063400  0.41021900  0.06701400  1.0
  O  O25  1  0.43195400  0.76603500  0.02450800  1.0
  O  O26  1  0.82057900  0.15578900  0.02510300  1.0
  O  O27  1  0.26359700  0.91689300  0.95329800  1.0
  O  O28  1  0.88287400  0.53716800  0.95376000  1.0
  O  O29  1  0.57469300  0.20607400  0.96029100  1.0
  O  O30  1  0.05293300  0.37309900  0.41190900  1.0
  O  O31  1  0.85679900  0.13532900  0.34783200  1.0
  O  O32  1  0.53320800  0.58346900  0.63535400  1.0
  O  O33  1  0.25861800  0.89568000  0.30909100  1.0
  O  O34  1  0.84192200  0.48016000  0.30690600  1.0
  O  O35  1  0.41741600  0.81169100  0.68890500  1.0
  O  O36  1  0.95775200  0.87441700  0.27666200  1.0
  O  O37  1  0.16076700  0.12257700  0.36477800  1.0
  O  O38  1  0.61755500  0.33078800  0.57098800  1.0

Get direct link