Li4Cr3Ni3(SnO8)2

High-Entropy Materials HEA

MP-ID: mp-774864 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li4Cr3Ni3(SnO8)2

MP-ID

mp-774864

Elements

Sites

Density

4.8649

g/cm³

Volume

291.24

Å³

Cell a

5.9035

Cell b

5.9035

Cell c

9.6401

α Angle

89.31

β Angle

89.31

γ Angle

60.11

Space Group

Point Group

Crystal System

Monoclinic

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
17.33	5.1179	9.2	(1,0,-1,0)
17.36	5.1094	4.3	(1,1,-2,0)
18.41	4.8196	40.7	(0,0,0,2)
19.55	4.5408	49.7	(1,1,-2,1)
19.58	4.5335	97.4	(1,0,-1,1)
19.70	4.5072	100.0	(1,0,-1,-1)
19.78	4.4884	54.6	(1,1,-2,-1)
25.22	3.5307	17.3	(1,1,-2,2)
25.29	3.5210	38.5	(1,0,-1,2)
25.48	3.4965	29.6	(1,0,-1,-2)
25.59	3.4817	12.8	(1,1,-2,-2)
30.23	2.9565	7.6	(1,-1,0,0)
30.28	2.9515	14.7	(2,1,-3,0)
32.72	2.7373	25.9	(1,1,-2,3)
32.81	2.7299	43.7	(1,0,-1,3)
33.02	2.7127	41.9	(1,0,-1,-3)
33.14	2.7029	19.4	(1,1,-2,-3)
35.07	2.5589	23.5	(2,0,-2,0)
35.13	2.5547	15.0	(2,2,-4,0)
35.47	2.5308	55.3	(2,1,-3,2)
35.63	2.5201	56.9	(1,-1,0,2)
35.87	2.5035	59.6	(2,1,-3,-2)
36.25	2.4780	17.0	(2,2,-4,1)
36.26	2.4776	38.4	(2,0,-2,1)

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Energy Properties

Formation Energy/atom

-1.88020

eV/atom

Energy/atom

-6.92026

eV/atom

Energy above Hull

0.0732

eV/atom

Uncorrected Energy

-6.0413

eV/atom

Volume/atom

10.40

Å³

c/a Ratio

1.6330

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

9.9996

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.034330

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

1.5040

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.563%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9758

smaller = more stable mixing

VEC

4.429

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.852

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7859

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzjwa aaadzfrn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-774864

Reference Citation

The crystal structure and related material properties of Li4Cr3Ni3(SnO8)2 were obtained from the Materials Project database (MP-ID: mp-774864, 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_Li4Cr3Ni3(SnO8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.90351392
_cell_length_b   5.90351392
_cell_length_c   9.64011851
_cell_angle_alpha   89.30504321
_cell_angle_beta   89.30504321
_cell_angle_gamma   60.10539514
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Cr3Ni3(SnO8)2
_chemical_formula_sum   'Li4 Cr3 Ni3 Sn2 O16'
_cell_volume   291.24052185
_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  0.33382200  0.33382200  0.89078300  1.0
  Li  Li1  1  0.00090100  0.00090100  0.99398500  1.0
  Li  Li2  1  0.00218000  0.00218000  0.49536700  1.0
  Li  Li3  1  0.66550200  0.66550200  0.39483300  1.0
  Cr  Cr4  1  0.16567300  0.65770200  0.21689000  1.0
  Cr  Cr5  1  0.65770200  0.16567300  0.21689000  1.0
  Cr  Cr6  1  0.82906500  0.82906500  0.71853400  1.0
  Ni  Ni7  1  0.16886500  0.16886500  0.21251800  1.0
  Ni  Ni8  1  0.33933400  0.83123200  0.71369900  1.0
  Ni  Ni9  1  0.83123200  0.33933400  0.71369900  1.0
  Sn  Sn10  1  0.33316100  0.33316100  0.49559800  1.0
  Sn  Sn11  1  0.66267800  0.66267800  0.99216600  1.0
  O  O12  1  0.15253100  0.68112300  0.59959800  1.0
  O  O13  1  0.48332100  0.48332100  0.33785200  1.0
  O  O14  1  0.34904600  0.34904600  0.10691300  1.0
  O  O15  1  0.98973800  0.98973800  0.30689700  1.0
  O  O16  1  0.99332700  0.99332700  0.80547100  1.0
  O  O17  1  0.68112300  0.15253100  0.59959800  1.0
  O  O18  1  0.03383800  0.49387900  0.33687200  1.0
  O  O19  1  0.49387900  0.03383800  0.33687200  1.0
  O  O20  1  0.83740700  0.83740700  0.10064700  1.0
  O  O21  1  0.15824800  0.15824800  0.60121000  1.0
  O  O22  1  0.52487600  0.96813900  0.83940400  1.0
  O  O23  1  0.96813900  0.52487600  0.83940400  1.0
  O  O24  1  0.67673600  0.67673600  0.60841500  1.0
  O  O25  1  0.31600600  0.83255500  0.10007500  1.0
  O  O26  1  0.51747500  0.51747500  0.83357400  1.0
  O  O27  1  0.83255500  0.31600600  0.10007500  1.0

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