Li4V3Fe2Sb3O16

High-Entropy Materials HEA

MP-ID: mp-850537 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li4V3Fe2Sb3O16

MP-ID

mp-850537

Elements

Sites

Density

4.6464

g/cm³

Volume

326.49

Å³

Cell a

6.1585

Cell b

6.1585

Cell c

9.9370

α Angle

89.75

β Angle

89.75

γ Angle

60.03

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
8.90	9.9368	6.5	(0,0,0,1)
16.62	5.3351	5.1	(1,0,-1,0)
16.62	5.3325	18.8	(1,1,-2,0)
17.85	4.9684	100.0	(0,0,0,2)
18.85	4.7087	8.1	(1,1,-2,1)
18.86	4.7055	20.8	(1,0,-1,1)
18.90	4.6955	35.0	(1,0,-1,-1)
18.93	4.6887	31.1	(1,1,-2,-1)
24.42	3.6444	14.3	(1,1,-2,2)
24.45	3.6406	7.3	(1,0,-1,2)
24.51	3.6313	12.7	(1,0,-1,-2)
24.55	3.6259	11.1	(1,1,-2,-2)
26.92	3.3123	2.4	(0,0,0,3)
30.38	2.9426	14.0	(1,-1,0,1)
31.73	2.8201	7.6	(1,1,-2,3)
31.76	2.8173	14.7	(1,0,-1,3)
31.84	2.8108	8.7	(1,0,-1,-3)
31.88	2.8072	5.2	(1,1,-2,-3)
33.60	2.6676	13.7	(2,0,-2,0)
33.61	2.6662	6.2	(2,2,-4,0)
34.19	2.6225	17.0	(2,1,-3,2)
34.25	2.6183	16.6	(1,-1,0,2)
34.33	2.6121	15.9	(2,1,-3,-2)
34.79	2.5784	15.1	(2,2,-4,1)

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Energy Properties

Formation Energy/atom

-2.14189

eV/atom

Energy/atom

-7.26267

eV/atom

Energy above Hull

0.0392

eV/atom

Uncorrected Energy

-6.5268

eV/atom

Volume/atom

11.66

Å³

c/a Ratio

1.6135

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

13.9992

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.042880

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

1.5269

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.982%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9761

smaller = more stable mixing

VEC

4.071

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.831

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7859

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzjoq aaadzenf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-850537

Reference Citation

The crystal structure and related material properties of Li4V3Fe2Sb3O16 were obtained from the Materials Project database (MP-ID: mp-850537, 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_Li4V3Fe2Sb3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.15848483
_cell_length_b   6.15848483
_cell_length_c   9.93696180
_cell_angle_alpha   89.74642908
_cell_angle_beta   89.74642908
_cell_angle_gamma   60.03256598
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4V3Fe2Sb3O16
_chemical_formula_sum   'Li4 V3 Fe2 Sb3 O16'
_cell_volume   326.48915050
_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  0.66449600  0.66449600  0.87428600  1.0
  Li  Li1  1  0.99161200  0.99161200  0.99051800  1.0
  Li  Li2  1  0.99455100  0.99455100  0.50599300  1.0
  Li  Li3  1  0.32795900  0.32795900  0.40069800  1.0
  V  V4  1  0.83240800  0.83240800  0.21700600  1.0
  V  V5  1  0.66352500  0.17069000  0.71421400  1.0
  V  V6  1  0.17069000  0.66352500  0.71421400  1.0
  Fe  Fe7  1  0.67356700  0.67356700  0.51417800  1.0
  Fe  Fe8  1  0.34438700  0.34438700  0.97740700  1.0
  Sb  Sb9  1  0.83157800  0.33780800  0.21609000  1.0
  Sb  Sb10  1  0.33780800  0.83157800  0.21609000  1.0
  Sb  Sb11  1  0.17092300  0.17092300  0.71501900  1.0
  O  O12  1  0.84959200  0.31560200  0.60115600  1.0
  O  O13  1  0.51252500  0.51252500  0.32976000  1.0
  O  O14  1  0.66330800  0.66330800  0.10330500  1.0
  O  O15  1  0.00384400  0.00384400  0.32056600  1.0
  O  O16  1  0.00590100  0.00590100  0.81338200  1.0
  O  O17  1  0.31560200  0.84959200  0.60115600  1.0
  O  O18  1  0.96575900  0.51265700  0.32547700  1.0
  O  O19  1  0.51265700  0.96575900  0.32547700  1.0
  O  O20  1  0.15577800  0.15577800  0.10373000  1.0
  O  O21  1  0.84543500  0.84543500  0.60963800  1.0
  O  O22  1  0.47937700  0.03324900  0.83279400  1.0
  O  O23  1  0.03324900  0.47937700  0.83279400  1.0
  O  O24  1  0.32860000  0.32860000  0.60144300  1.0
  O  O25  1  0.69342800  0.15934400  0.10998100  1.0
  O  O26  1  0.48211800  0.48211800  0.83136600  1.0
  O  O27  1  0.15934400  0.69342800  0.10998100  1.0

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