Li3Fe2SbO6

High-Entropy Materials HEA

MP-ID: mp-778012 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Li3Fe2SbO6

MP-ID

mp-778012

Elements

Sites

Density

4.6401

g/cm³

Volume

125.35

Å³

Cell a

6.7485

Cell b

6.7485

Cell c

6.3073

α Angle

76.64

β Angle

76.64

γ Angle

26.70

Space Group

C2/m

Point Group

2/m

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
13.88	6.3782	10.9	(1,1,0)
14.46	6.1267	6.1	(0,0,1)
17.53	5.0596	100.0	(1,1,1)
22.38	3.9721	9.3	(1,1,-1)
27.98	3.1891	2.3	(2,2,0)
28.31	3.1521	2.4	(2,2,1)
29.15	3.0634	4.6	(0,0,2)
29.19	3.0596	1.4	(1,1,2)
29.51	3.0269	4.7	(1,0,0)
32.24	2.7766	4.2	(1,0,1)
33.76	2.6550	30.3	(1,0,-1)
34.66	2.5882	17.2	(2,2,-1)
35.39	2.5362	6.8	(1,1,-2)
35.48	2.5298	7.5	(2,2,2)
35.72	2.5133	14.3	(2,1,0)
36.69	2.4492	1.7	(2,1,1)
40.71	2.2165	47.3	(1,0,2)
42.52	2.1261	20.8	(3,3,0)
43.19	2.0949	1.7	(1,1,3)
43.24	2.0925	3.2	(2,1,2)
44.36	2.0422	5.0	(0,0,3)
45.62	1.9886	13.3	(3,2,1)
50.07	1.8217	2.2	(2,1,-2)
51.16	1.7855	1.6	(3,2,-1)

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Energy Properties

Formation Energy/atom

-1.88924

eV/atom

Energy/atom

-6.59620

eV/atom

Energy above Hull

0.0820

eV/atom

Uncorrected Energy

-5.8767

eV/atom

Volume/atom

10.45

Å³

c/a Ratio

0.9346

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.9996

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.063820

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1988

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9672

J/mol·K

Ω Parameter

1.5622

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.458%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0524

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.305

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8648

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzkep aaadyqqs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-778012

Reference Citation

The crystal structure and related material properties of Li3Fe2SbO6 were obtained from the Materials Project database (MP-ID: mp-778012, 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_Li3Fe2SbO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.74850670
_cell_length_b   6.74850670
_cell_length_c   6.30726996
_cell_angle_alpha   76.63507661
_cell_angle_beta   76.63507661
_cell_angle_gamma   26.69513393
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Fe2SbO6
_chemical_formula_sum   'Li3 Fe2 Sb1 O6'
_cell_volume   125.34965324
_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  0.50000000  0.50000000  0.50000000  1.0
  Li  Li1  1  0.17156000  0.17156000  0.19305600  1.0
  Li  Li2  1  0.82844000  0.82844000  0.80694400  1.0
  Fe  Fe3  1  0.17242100  0.17242100  0.64042400  1.0
  Fe  Fe4  1  0.82757900  0.82757900  0.35957600  1.0
  Sb  Sb5  1  0.50000000  0.50000000  0.00000000  1.0
  O  O6  1  0.65394100  0.65394100  0.90044700  1.0
  O  O7  1  0.34060000  0.34060000  0.57657700  1.0
  O  O8  1  0.34605900  0.34605900  0.09955300  1.0
  O  O9  1  0.00638900  0.00638900  0.21443000  1.0
  O  O10  1  0.99361100  0.99361100  0.78557000  1.0
  O  O11  1  0.65940000  0.65940000  0.42342300  1.0

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