Li2V3(FeO6)2

High-Entropy Materials HEA

MP-ID: mp-776874 · Space group: Pbcn (#60)

Materials Project API

Basic Information

Formula

Li2V3(FeO6)2

MP-ID

mp-776874

Elements

Sites

Density

2.8896

g/cm³

Volume

1,081.26

Å³

Cell a

9.1810

Cell b

9.2414

Cell c

12.7439

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pbcn

Point Group

mmm

Crystal System

Orthorhombic

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
13.90	6.3719	4.9	(0,0,2)
15.28	5.7996	21.0	(1,1,1)
19.21	4.6207	16.7	(0,2,0)
19.34	4.5905	22.5	(2,0,0)
19.49	4.5548	97.2	(1,1,2)
20.57	4.3189	15.2	(2,0,1)
21.53	4.1274	48.6	(1,2,0)
22.65	3.9266	54.8	(1,2,1)
22.73	3.9127	53.0	(2,1,1)
23.04	3.8597	100.0	(0,1,3)
23.79	3.7407	12.9	(0,2,2)
23.89	3.7246	6.0	(2,0,2)
25.03	3.5581	15.6	(1,1,3)
25.72	3.4642	1.5	(1,2,2)
25.79	3.4546	63.4	(2,1,2)
27.39	3.2566	48.0	(2,2,0)
28.01	3.1860	27.3	(0,0,4)
28.28	3.1552	19.0	(2,2,1)
28.63	3.1178	1.6	(2,0,3)
29.84	2.9942	17.0	(0,3,1)
30.19	2.9602	9.3	(1,2,3)
30.25	2.9542	8.8	(2,1,3)
30.84	2.8998	12.1	(2,2,2)
31.25	2.8619	7.1	(1,1,4)

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Energy Properties

Formation Energy/atom

-2.12986

eV/atom

Energy/atom

-7.78171

eV/atom

Energy above Hull

0.0331

eV/atom

Uncorrected Energy

-6.8419

eV/atom

Volume/atom

14.23

Å³

c/a Ratio

1.3881

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

40.0970

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.037080

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.632

Element Family

Metalloid-Nonmetal

Solute Fraction

0.368

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0556

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7765

J/mol·K

Ω Parameter

5.6987

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.553%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9576

smaller = more stable mixing

VEC

4.263

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.951

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7615

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaebgpg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-776874

Reference Citation

The crystal structure and related material properties of Li2V3(FeO6)2 were obtained from the Materials Project database (MP-ID: mp-776874, 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_Li2V3(FeO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.18098900
_cell_length_b   9.24139400
_cell_length_c   12.74388200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2V3(FeO6)2
_chemical_formula_sum   'Li8 V12 Fe8 O48'
_cell_volume   1081.25640985
_cell_formula_units_Z   4
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  0.77316000  0.22141900  0.68920600  1.0
  Li  Li1  1  0.27316000  0.77858100  0.68920600  1.0
  Li  Li2  1  0.27316000  0.27858100  0.81079400  1.0
  Li  Li3  1  0.77316000  0.72141900  0.81079400  1.0
  Li  Li4  1  0.22684000  0.27858100  0.18920600  1.0
  Li  Li5  1  0.72684000  0.72141900  0.18920600  1.0
  Li  Li6  1  0.72684000  0.22141900  0.31079400  1.0
  Li  Li7  1  0.22684000  0.77858100  0.31079400  1.0
  V  V8  1  0.75000000  0.46452700  0.50000000  1.0
  V  V9  1  0.25000000  0.53547300  0.50000000  1.0
  V  V10  1  0.25000000  0.03547300  0.00000000  1.0
  V  V11  1  0.75000000  0.96452700  0.00000000  1.0
  V  V12  1  0.10575400  0.10140700  0.64356300  1.0
  V  V13  1  0.60575400  0.89859300  0.64356300  1.0
  V  V14  1  0.60575400  0.39859300  0.85643700  1.0
  V  V15  1  0.10575400  0.60140700  0.85643700  1.0
  V  V16  1  0.89424600  0.39859300  0.14356300  1.0
  V  V17  1  0.39424600  0.60140700  0.14356300  1.0
  V  V18  1  0.39424600  0.10140700  0.35643700  1.0
  V  V19  1  0.89424600  0.89859300  0.35643700  1.0
  Fe  Fe20  1  0.46782500  0.25087000  0.62025400  1.0
  Fe  Fe21  1  0.96782500  0.74913000  0.62025400  1.0
  Fe  Fe22  1  0.46782500  0.75087000  0.87974600  1.0
  Fe  Fe23  1  0.96782500  0.24913000  0.87974600  1.0
  Fe  Fe24  1  0.53217500  0.24913000  0.12025400  1.0
  Fe  Fe25  1  0.03217500  0.75087000  0.12025400  1.0
  Fe  Fe26  1  0.03217500  0.25087000  0.37974600  1.0
  Fe  Fe27  1  0.53217500  0.74913000  0.37974600  1.0
  O  O28  1  0.06057100  0.15144700  0.51756600  1.0
  O  O29  1  0.56057100  0.84855300  0.51756600  1.0
  O  O30  1  0.87017700  0.57124600  0.56908600  1.0
  O  O31  1  0.37017700  0.42875400  0.56908600  1.0
  O  O32  1  0.66118600  0.35048500  0.59063900  1.0
  O  O33  1  0.16118600  0.64951500  0.59063900  1.0
  O  O34  1  0.60532300  0.08781200  0.66054700  1.0
  O  O35  1  0.10532300  0.91218800  0.66054700  1.0
  O  O36  1  0.27813600  0.16694700  0.67489300  1.0
  O  O37  1  0.77813600  0.83305300  0.67489300  1.0
  O  O38  1  0.47622100  0.82383200  0.72833800  1.0
  O  O39  1  0.97622100  0.17616800  0.72833800  1.0
  O  O40  1  0.47622100  0.32383200  0.77166200  1.0
  O  O41  1  0.97622100  0.67616800  0.77166200  1.0
  O  O42  1  0.27813600  0.66694700  0.82510700  1.0
  O  O43  1  0.77813600  0.33305300  0.82510700  1.0
  O  O44  1  0.10532300  0.41218800  0.83945300  1.0
  O  O45  1  0.60532300  0.58781200  0.83945300  1.0
  O  O46  1  0.16118600  0.14951500  0.90936100  1.0
  O  O47  1  0.66118600  0.85048500  0.90936100  1.0
  O  O48  1  0.87017700  0.07124600  0.93091400  1.0
  O  O49  1  0.37017700  0.92875400  0.93091400  1.0
  O  O50  1  0.06057100  0.65144700  0.98243400  1.0
  O  O51  1  0.56057100  0.34855300  0.98243400  1.0
  O  O52  1  0.93942900  0.34855300  0.01756600  1.0
  O  O53  1  0.43942900  0.65144700  0.01756600  1.0
  O  O54  1  0.62982300  0.07124600  0.06908600  1.0
  O  O55  1  0.12982300  0.92875400  0.06908600  1.0
  O  O56  1  0.33881400  0.14951500  0.09063900  1.0
  O  O57  1  0.83881400  0.85048500  0.09063900  1.0
  O  O58  1  0.39467700  0.41218800  0.16054700  1.0
  O  O59  1  0.89467700  0.58781200  0.16054700  1.0
  O  O60  1  0.72186400  0.33305300  0.17489300  1.0
  O  O61  1  0.22186400  0.66694700  0.17489300  1.0
  O  O62  1  0.02377900  0.32383200  0.22833800  1.0
  O  O63  1  0.52377900  0.67616800  0.22833800  1.0
  O  O64  1  0.52377900  0.17616800  0.27166200  1.0
  O  O65  1  0.02377900  0.82383200  0.27166200  1.0
  O  O66  1  0.22186400  0.16694700  0.32510700  1.0
  O  O67  1  0.72186400  0.83305300  0.32510700  1.0
  O  O68  1  0.89467700  0.08781200  0.33945300  1.0
  O  O69  1  0.39467700  0.91218800  0.33945300  1.0
  O  O70  1  0.83881400  0.35048500  0.40936100  1.0
  O  O71  1  0.33881400  0.64951500  0.40936100  1.0
  O  O72  1  0.12982300  0.42875400  0.43091400  1.0
  O  O73  1  0.62982300  0.57124600  0.43091400  1.0
  O  O74  1  0.43942900  0.15144700  0.48243400  1.0
  O  O75  1  0.93942900  0.84855300  0.48243400  1.0

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