Li4Ti3Fe3(SbO8)2

High-Entropy Materials HEA

MP-ID: mp-863112 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li4Ti3Fe3(SbO8)2

MP-ID

mp-863112

Elements

Sites

Density

4.5153

g/cm³

Volume

308.33

Å³

Cell a

6.0059

Cell b

5.9721

Cell c

9.9030

α Angle

89.96

β Angle

90.56

γ Angle

119.76

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
8.93	9.9024	1.4	(0,0,1)
17.01	5.2134	11.9	(1,0,0)
17.10	5.1844	12.1	(0,1,0)
17.12	5.1802	13.0	(1,-1,0)
17.92	4.9512	38.1	(0,0,2)
19.15	4.6340	85.9	(1,0,-1)
19.29	4.6020	86.1	(0,1,-1)
19.29	4.6015	92.7	(1,-1,-1)
19.33	4.5926	100.0	(1,0,1)
19.36	4.5840	96.4	(0,1,1)
19.39	4.5787	95.5	(1,-1,1)
24.66	3.6098	33.6	(1,0,-2)
24.80	3.5901	31.3	(1,-1,-2)
24.81	3.5892	34.8	(0,1,-2)
24.93	3.5721	23.7	(0,1,2)
24.94	3.5708	24.2	(1,0,2)
24.95	3.5685	22.8	(1,-1,2)
29.73	3.0052	15.7	(1,1,0)
29.75	3.0027	15.8	(2,-1,0)
29.92	2.9861	15.8	(1,-2,0)
31.93	2.8027	41.8	(1,0,-3)
32.06	2.7914	33.7	(1,-1,-3)
32.08	2.7904	33.5	(0,1,-3)
32.22	2.7784	36.1	(0,1,3)

Get direct link

Energy Properties

Formation Energy/atom

-2.41860

eV/atom

Energy/atom

-7.56709

eV/atom

Energy above Hull

0.0615

eV/atom

Uncorrected Energy

-6.9328

eV/atom

Volume/atom

11.01

Å³

c/a Ratio

1.6489

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

12.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.038920

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

0.1152

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.567%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9917

smaller = more stable mixing

VEC

4.071

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-51.382

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7859

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaadzbse

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-863112

Reference Citation

The crystal structure and related material properties of Li4Ti3Fe3(SbO8)2 were obtained from the Materials Project database (MP-ID: mp-863112, 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_Li4Ti3Fe3(SbO8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.00589138
_cell_length_b   5.97210530
_cell_length_c   9.90299644
_cell_angle_alpha   89.95872932
_cell_angle_beta   90.56173347
_cell_angle_gamma   119.76082182
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Ti3Fe3(SbO8)2
_chemical_formula_sum   'Li4 Ti3 Fe3 Sb2 O16'
_cell_volume   308.33158982
_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  0.32552000  0.66275900  0.89988200  1.0
  Li  Li1  1  0.99213800  0.99537900  0.98673200  1.0
  Li  Li2  1  0.00446500  0.00142500  0.49222700  1.0
  Li  Li3  1  0.66471900  0.33341700  0.40476400  1.0
  Ti  Ti4  1  0.18016300  0.83518900  0.21396200  1.0
  Ti  Ti5  1  0.17426500  0.33905000  0.21764900  1.0
  Ti  Ti6  1  0.34343900  0.17152300  0.71966000  1.0
  Fe  Fe7  1  0.65437900  0.83317200  0.21132900  1.0
  Fe  Fe8  1  0.83562000  0.65601300  0.71000600  1.0
  Fe  Fe9  1  0.83628700  0.17972800  0.71030600  1.0
  Sb  Sb10  1  0.34336800  0.67128700  0.49148300  1.0
  Sb  Sb11  1  0.67862900  0.34087800  0.98636200  1.0
  O  O12  1  0.17266900  0.83791200  0.59784700  1.0
  O  O13  1  0.04046400  0.51999200  0.33734300  1.0
  O  O14  1  0.30271600  0.64780300  0.10513900  1.0
  O  O15  1  0.01299000  0.00718700  0.30451500  1.0
  O  O16  1  0.01393900  0.00711100  0.80105900  1.0
  O  O17  1  0.17293000  0.33427300  0.59711700  1.0
  O  O18  1  0.47002400  0.96297000  0.34372200  1.0
  O  O19  1  0.47198200  0.50972700  0.34110300  1.0
  O  O20  1  0.33126600  0.16470800  0.10180200  1.0
  O  O21  1  0.68149500  0.84005800  0.59021800  1.0
  O  O22  1  0.50843900  0.47372600  0.84691800  1.0
  O  O23  1  0.50840000  0.03571900  0.84728700  1.0
  O  O24  1  0.64002500  0.31979200  0.60596100  1.0
  O  O25  1  0.84098800  0.67535400  0.09769900  1.0
  O  O26  1  0.95978900  0.47992700  0.84867100  1.0
  O  O27  1  0.83889000  0.16422300  0.09707400  1.0

Get direct link