Li4Cr3Ni3(SbO8)2

High-Entropy Materials HEA

MP-ID: mp-774232 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li4Cr3Ni3(SbO8)2

MP-ID

mp-774232

Elements

Sites

Density

4.8741

g/cm³

Volume

292.77

Å³

Cell a

5.9123

Cell b

5.9268

Cell c

9.6245

α Angle

90.78

β Angle

90.30

γ Angle

119.74

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
9.19	9.6227	1.2	(0,0,1)
17.23	5.1452	12.6	(0,1,0)
17.28	5.1330	7.8	(1,0,0)
17.32	5.1197	10.3	(1,-1,0)
18.44	4.8113	52.7	(0,0,2)
19.41	4.5729	88.0	(0,1,-1)
19.49	4.5553	93.7	(1,0,-1)
19.60	4.5287	91.2	(1,-1,1)
19.68	4.5109	89.0	(1,-1,-1)
19.72	4.5031	100.0	(1,0,1)
19.72	4.5025	95.9	(0,1,1)
25.10	3.5474	35.3	(0,1,-2)
25.19	3.5349	32.0	(1,0,-2)
25.34	3.5144	34.0	(1,-1,2)
25.47	3.4978	24.6	(1,-1,-2)
25.55	3.4863	26.5	(1,0,2)
25.58	3.4819	23.2	(0,1,2)
30.08	2.9708	12.9	(1,1,0)
30.16	2.9631	12.6	(1,-2,0)
30.23	2.9561	12.9	(2,-1,0)
32.62	2.7451	42.2	(0,1,-3)
32.72	2.7373	35.7	(1,0,-3)
32.88	2.7240	35.7	(1,-1,3)
33.02	2.7124	37.0	(1,-1,-3)

Get direct link

Energy Properties

Formation Energy/atom

-1.94551

eV/atom

Energy/atom

-6.99410

eV/atom

Energy above Hull

0.0321

eV/atom

Uncorrected Energy

-6.1151

eV/atom

Volume/atom

10.46

Å³

c/a Ratio

1.6279

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

12.0003

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.040990

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2649

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.5164

J/mol·K

Ω Parameter

1.3896

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.128%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9717

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.385

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7859

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzhgq aaadyxck

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-774232

Reference Citation

The crystal structure and related material properties of Li4Cr3Ni3(SbO8)2 were obtained from the Materials Project database (MP-ID: mp-774232, 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_Li4Cr3Ni3(SbO8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.91227400
_cell_length_b   5.92674702
_cell_length_c   9.62448865
_cell_angle_alpha   90.77786048
_cell_angle_beta   90.30481927
_cell_angle_gamma   119.74081760
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Cr3Ni3(SbO8)2
_chemical_formula_sum   'Li4 Cr3 Ni3 Sb2 O16'
_cell_volume   292.76939662
_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
  Li  Li0  1  0.33604300  0.67615300  0.09999600  1.0
  Li  Li1  1  0.00385000  0.00261700  0.01183300  1.0
  Li  Li2  1  0.00160200  0.99845000  0.50688100  1.0
  Li  Li3  1  0.66189600  0.33280000  0.59824700  1.0
  Cr  Cr4  1  0.16238100  0.81740300  0.78148300  1.0
  Cr  Cr5  1  0.66026900  0.82992800  0.78624100  1.0
  Cr  Cr6  1  0.82316400  0.65372600  0.28059100  1.0
  Ni  Ni7  1  0.17198000  0.34029100  0.78824700  1.0
  Ni  Ni8  1  0.34091000  0.16940900  0.28831300  1.0
  Ni  Ni9  1  0.83121800  0.17169900  0.28829900  1.0
  Sb  Sb10  1  0.33107200  0.65979900  0.50974100  1.0
  Sb  Sb11  1  0.66729600  0.32853000  0.01139300  1.0
  O  O12  1  0.15907700  0.82336500  0.40396100  1.0
  O  O13  1  0.47732300  0.96217300  0.65742200  1.0
  O  O14  1  0.33545300  0.69053300  0.89204700  1.0
  O  O15  1  0.00132200  0.98521000  0.69682700  1.0
  O  O16  1  0.98777900  0.98401300  0.20229900  1.0
  O  O17  1  0.66492500  0.82401300  0.40516800  1.0
  O  O18  1  0.03254000  0.52727500  0.65504000  1.0
  O  O19  1  0.48249300  0.52039600  0.65471200  1.0
  O  O20  1  0.83367400  0.66510700  0.90132200  1.0
  O  O21  1  0.15775600  0.32105700  0.40615000  1.0
  O  O22  1  0.53154900  0.49911100  0.15245900  1.0
  O  O23  1  0.96756200  0.49715200  0.15296300  1.0
  O  O24  1  0.68554900  0.35844500  0.38943000  1.0
  O  O25  1  0.32810400  0.15663900  0.90677000  1.0
  O  O26  1  0.52594800  0.04294900  0.15737900  1.0
  O  O27  1  0.83696800  0.16175500  0.90694600  1.0

Get direct link