Li9Ti7Cr6O30

High-Entropy Materials HEA

MP-ID: mp-759088 · Space group: P3 (#143)

Materials Project API

Basic Information

Formula

Li9Ti7Cr6O30

MP-ID

mp-759088

Elements

Sites

Density

3.7809

g/cm³

Volume

522.41

Å³

Cell a

5.0868

Cell b

5.0868

Cell c

23.3124

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

Point Group

Crystal System

Trigonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
3.79	23.3124	3.9	(0,0,0,1)
7.58	11.6562	2.5	(0,0,0,2)
11.39	7.7708	4.2	(0,0,0,3)
15.20	5.8281	3.9	(0,0,0,4)
20.16	4.4053	10.6	(1,0,-1,0)
20.52	4.3287	3.5	(1,0,-1,1)
21.56	4.1208	49.0	(1,0,-1,2)
22.89	3.8854	1.2	(0,0,0,6)
23.21	3.8323	100.0	(1,0,-1,3)
25.34	3.5143	22.6	(1,0,-1,4)
26.77	3.3303	5.4	(0,0,0,7)
27.86	3.2021	34.5	(1,0,-1,5)
30.68	2.9140	8.2	(1,0,-1,6)
33.74	2.6566	52.8	(1,0,-1,7)
35.29	2.5434	55.0	(2,-1,-1,0)
36.99	2.4304	27.0	(1,0,-1,8)
38.62	2.3311	1.8	(2,-1,-1,4)
40.40	2.2328	50.1	(2,-1,-1,5)
41.73	2.1644	1.9	(2,0,-2,2)
42.48	2.1280	1.3	(2,-1,-1,6)
42.67	2.1192	4.6	(2,0,-2,3)
43.94	2.0604	3.0	(2,0,-2,4)
44.84	2.0214	5.7	(2,-1,-1,7)
45.55	1.9916	4.4	(2,0,-2,5)

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Energy Properties

Formation Energy/atom

-2.69248

eV/atom

Energy/atom

-8.05413

eV/atom

Energy above Hull

0.0939

eV/atom

Uncorrected Energy

-7.4271

eV/atom

Volume/atom

10.05

Å³

c/a Ratio

4.5829

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

12.9997

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.024880

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.577

Element Family

Metalloid-Nonmetal

Solute Fraction

0.423

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1400

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.4782

J/mol·K

Ω Parameter

0.0931

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.919%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0547

smaller = more stable mixing

VEC

3.712

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-63.429

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8224

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzasb aaaefrwy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-759088

Reference Citation

The crystal structure and related material properties of Li9Ti7Cr6O30 were obtained from the Materials Project database (MP-ID: mp-759088, 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

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Raw CIF Data

# generated using pymatgen
data_Li9Ti7Cr6O30
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08683000
_cell_length_b   5.08683000
_cell_length_c   23.31239900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999995
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li9Ti7Cr6O30
_chemical_formula_sum   'Li9 Ti7 Cr6 O30'
_cell_volume   522.41067965
_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  0.00000000  0.00000000  0.91331900  1.0
  Li  Li1  1  0.00000000  0.00000000  0.08291600  1.0
  Li  Li2  1  0.66666700  0.33333300  0.85820100  1.0
  Li  Li3  1  0.33333300  0.66666700  0.53464100  1.0
  Li  Li4  1  0.00000000  0.00000000  0.62625600  1.0
  Li  Li5  1  0.66666700  0.33333300  0.45689200  1.0
  Li  Li6  1  0.33333300  0.66666700  0.14324400  1.0
  Li  Li7  1  0.66666700  0.33333300  0.20846500  1.0
  Li  Li8  1  0.00000000  0.00000000  0.38157400  1.0
  Ti  Ti9  1  0.66666700  0.33333300  0.71188400  1.0
  Ti  Ti10  1  0.33333300  0.66666700  0.68962600  1.0
  Ti  Ti11  1  0.66666700  0.33333300  0.98196000  1.0
  Ti  Ti12  1  0.33333300  0.66666700  0.28764700  1.0
  Ti  Ti13  1  0.66666700  0.33333300  0.31675300  1.0
  Ti  Ti14  1  0.33333300  0.66666700  0.00525000  1.0
  Ti  Ti15  1  0.66666700  0.33333300  0.10722700  1.0
  Cr  Cr16  1  0.00000000  0.00000000  0.50239400  1.0
  Cr  Cr17  1  0.00000000  0.00000000  0.78978200  1.0
  Cr  Cr18  1  0.33333300  0.66666700  0.87689400  1.0
  Cr  Cr19  1  0.33333300  0.66666700  0.41378900  1.0
  Cr  Cr20  1  0.66666700  0.33333300  0.58871700  1.0
  Cr  Cr21  1  0.00000000  0.00000000  0.20305000  1.0
  O  O22  1  0.00118500  0.32998200  0.74432200  1.0
  O  O23  1  0.33180700  0.04650800  0.14898100  1.0
  O  O24  1  0.33370200  0.04542900  0.54922700  1.0
  O  O25  1  0.01365000  0.39046000  0.94295900  1.0
  O  O26  1  0.01637600  0.39091400  0.35233700  1.0
  O  O27  1  0.28939700  0.33331900  0.45361100  1.0
  O  O28  1  0.28994900  0.33381600  0.84623900  1.0
  O  O29  1  0.61887000  0.01404300  0.64956000  1.0
  O  O30  1  0.62711400  0.01370900  0.04362600  1.0
  O  O31  1  0.34087400  0.33338600  0.25457200  1.0
  O  O32  1  0.66661400  0.00748900  0.25457200  1.0
  O  O33  1  0.04386700  0.71005100  0.84623900  1.0
  O  O34  1  0.38659500  0.37288600  0.04362600  1.0
  O  O35  1  0.04392200  0.71060300  0.45361100  1.0
  O  O36  1  0.39517400  0.38113000  0.64956000  1.0
  O  O37  1  0.60908600  0.62546200  0.35233700  1.0
  O  O38  1  0.60954000  0.62319000  0.94295900  1.0
  O  O39  1  0.95457100  0.28827300  0.54922700  1.0
  O  O40  1  0.95349200  0.28529800  0.14898100  1.0
  O  O41  1  0.32879700  0.99881500  0.74432200  1.0
  O  O42  1  0.37681000  0.98635000  0.94295900  1.0
  O  O43  1  0.67001800  0.67120300  0.74432200  1.0
  O  O44  1  0.71172700  0.66629800  0.54922700  1.0
  O  O45  1  0.37453800  0.98362400  0.35233700  1.0
  O  O46  1  0.71470200  0.66819300  0.14898100  1.0
  O  O47  1  0.98595700  0.60482600  0.64956000  1.0
  O  O48  1  0.66618400  0.95613300  0.84623900  1.0
  O  O49  1  0.98629100  0.61340500  0.04362600  1.0
  O  O50  1  0.66668100  0.95607800  0.45361100  1.0
  O  O51  1  0.99251100  0.65912600  0.25457200  1.0

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