Li4Ti3Cr3(SbO8)2

High-Entropy Materials HEA

MP-ID: mp-758653 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li4Ti3Cr3(SbO8)2

MP-ID

mp-758653

Elements

Sites

Density

4.3501

g/cm³

Volume

315.63

Å³

Cell a

5.9836

Cell b

5.9836

Cell c

10.1551

α Angle

89.72

β Angle

89.72

γ Angle

60.24

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
8.71	10.1549	4.9	(0,0,0,1)
17.07	5.1946	11.3	(1,0,-1,0)
17.13	5.1755	6.6	(1,1,-2,0)
17.47	5.0774	40.5	(0,0,0,2)
19.17	4.6299	100.0	(1,0,-1,1)
19.20	4.6217	52.2	(1,1,-2,1)
19.21	4.6193	92.3	(1,0,-1,-1)
19.29	4.6007	49.5	(1,1,-2,-1)
24.48	3.6361	17.1	(1,0,-1,2)
24.49	3.6347	17.6	(1,1,-2,2)
24.55	3.6259	46.3	(1,0,-1,-2)
24.63	3.6143	11.6	(1,1,-2,-2)
29.75	3.0028	10.0	(1,-1,0,0)
29.87	2.9917	19.8	(2,1,-3,0)
31.50	2.8402	19.0	(1,1,-2,3)
31.51	2.8397	59.2	(1,0,-1,3)
31.59	2.8323	38.7	(1,0,-1,-3)
31.67	2.8256	27.9	(1,1,-2,-3)
34.53	2.5973	19.8	(2,0,-2,0)
34.66	2.5877	11.3	(2,2,-4,0)
34.71	2.5846	58.2	(1,-1,0,2)
34.73	2.5831	56.3	(2,1,-3,2)
34.88	2.5721	55.6	(2,1,-3,-2)
35.36	2.5387	21.1	(0,0,0,4)

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Energy Properties

Formation Energy/atom

-2.60765

eV/atom

Energy/atom

-7.88289

eV/atom

Energy above Hull

0.0520

eV/atom

Uncorrected Energy

-7.2761

eV/atom

Volume/atom

11.27

Å³

c/a Ratio

1.6972

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.0055

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.025360

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

0.1217

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.638%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0074

smaller = more stable mixing

VEC

3.857

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-52.027

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7859

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabyxqx aaadyzym

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-758653

Reference Citation

The crystal structure and related material properties of Li4Ti3Cr3(SbO8)2 were obtained from the Materials Project database (MP-ID: mp-758653, 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_Li4Ti3Cr3(SbO8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.98354961
_cell_length_b   5.98354961
_cell_length_c   10.15504870
_cell_angle_alpha   89.72119810
_cell_angle_beta   89.72119810
_cell_angle_gamma   60.24338320
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Ti3Cr3(SbO8)2
_chemical_formula_sum   'Li4 Ti3 Cr3 Sb2 O16'
_cell_volume   315.63376063
_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  0.66563800  0.66563800  0.89816100  1.0
  Li  Li1  1  0.99945300  0.99945300  0.99187400  1.0
  Li  Li2  1  0.99972800  0.99972800  0.49601900  1.0
  Li  Li3  1  0.33309200  0.33309200  0.39297300  1.0
  Ti  Ti4  1  0.83263800  0.34546300  0.21759100  1.0
  Ti  Ti5  1  0.34546300  0.83263800  0.21759100  1.0
  Ti  Ti6  1  0.17187400  0.17187400  0.72291000  1.0
  Cr  Cr7  1  0.83120700  0.83120700  0.20697800  1.0
  Cr  Cr8  1  0.66180900  0.16965300  0.72074900  1.0
  Cr  Cr9  1  0.16965300  0.66180900  0.72074900  1.0
  Sb  Sb10  1  0.66942300  0.66942300  0.51096200  1.0
  Sb  Sb11  1  0.33627600  0.33627600  0.99288500  1.0
  O  O12  1  0.84795700  0.31466300  0.61082300  1.0
  O  O13  1  0.51069700  0.51069700  0.31552500  1.0
  O  O14  1  0.66163600  0.66163600  0.10664200  1.0
  O  O15  1  0.00091100  0.00091100  0.30749700  1.0
  O  O16  1  0.00235900  0.00235900  0.81240000  1.0
  O  O17  1  0.31466300  0.84795700  0.61082300  1.0
  O  O18  1  0.98051700  0.49902600  0.31531200  1.0
  O  O19  1  0.49902600  0.98051700  0.31531200  1.0
  O  O20  1  0.15614500  0.15614500  0.09656000  1.0
  O  O21  1  0.84401800  0.84401800  0.60981200  1.0
  O  O22  1  0.47694400  0.03245400  0.83721200  1.0
  O  O23  1  0.03245400  0.47694400  0.83721200  1.0
  O  O24  1  0.32886300  0.32886300  0.61368100  1.0
  O  O25  1  0.68550300  0.15895800  0.09607700  1.0
  O  O26  1  0.48308200  0.48308200  0.83743200  1.0
  O  O27  1  0.15895800  0.68550300  0.09607700  1.0

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