Li4Ti4Cr5O18

High-Entropy Materials HEA

MP-ID: mp-861696 · Space group: Pbam (#55)

Materials Project API

Basic Information

Formula

Li4Ti4Cr5O18

MP-ID

mp-861696

Elements

Sites

Density

3.7437

g/cm³

Volume

680.60

Å³

Cell a

2.9695

Cell b

9.1201

Cell c

25.1305

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pbam

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
7.04	12.5652	10.8	(0,0,2)
10.32	8.5730	25.3	(0,1,1)
11.99	7.3809	10.9	(0,1,2)
14.10	6.2826	10.0	(0,0,4)
14.36	6.1694	13.0	(0,1,3)
17.14	5.1738	100.0	(0,1,4)
19.47	4.5601	54.6	(0,2,0)
19.79	4.4868	50.0	(0,2,1)
20.17	4.4019	50.7	(0,1,5)
22.20	4.0051	9.1	(0,2,3)
23.37	3.8062	14.2	(0,1,6)
26.39	3.3772	1.4	(0,2,5)
28.41	3.1413	9.8	(0,0,8)
30.09	2.9701	1.7	(0,1,8)
31.30	2.8577	4.8	(0,3,3)
32.50	2.7549	1.8	(1,1,2)
33.49	2.6757	1.4	(1,1,3)
34.48	2.6012	53.0	(0,3,5)
34.83	2.5755	7.3	(1,1,4)
35.73	2.5131	29.6	(0,0,10)
36.09	2.4884	26.8	(1,2,0)
36.28	2.4763	10.8	(1,2,1)
36.50	2.4618	73.1	(1,1,5)
36.52	2.4603	5.8	(0,3,6)

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Energy Properties

Formation Energy/atom

-2.71278

eV/atom

Energy/atom

-8.40782

eV/atom

Energy above Hull

0.0978

eV/atom

Uncorrected Energy

-7.6865

eV/atom

Volume/atom

10.98

Å³

c/a Ratio

8.4628

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

28.0003

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.041140

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.581

Element Family

Metalloid-Nonmetal

Solute Fraction

0.419

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1384

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.4644

J/mol·K

Ω Parameter

0.1062

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.238%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0177

smaller = more stable mixing

VEC

3.935

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-61.726

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8212

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabxlwc aaaednnh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-861696

Reference Citation

The crystal structure and related material properties of Li4Ti4Cr5O18 were obtained from the Materials Project database (MP-ID: mp-861696, 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_Li4Ti4Cr5O18
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.96953800
_cell_length_b   9.12013200
_cell_length_c   25.13047300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Ti4Cr5O18
_chemical_formula_sum   'Li8 Ti8 Cr10 O36'
_cell_volume   680.59800875
_cell_formula_units_Z   2
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  0.19562900  0.99483700  1.0
  Li  Li1  1  0.00000000  0.20344000  0.19652200  1.0
  Li  Li2  1  0.00000000  0.29656000  0.69652200  1.0
  Li  Li3  1  0.00000000  0.30437100  0.49483700  1.0
  Li  Li4  1  0.00000000  0.69562900  0.50516300  1.0
  Li  Li5  1  0.00000000  0.70344000  0.30347800  1.0
  Li  Li6  1  0.00000000  0.79656000  0.80347800  1.0
  Li  Li7  1  0.00000000  0.80437100  0.00516300  1.0
  Ti  Ti8  1  0.00000000  0.00437800  0.10257800  1.0
  Ti  Ti9  1  0.50000000  0.14929600  0.80492600  1.0
  Ti  Ti10  1  0.50000000  0.35070400  0.30492600  1.0
  Ti  Ti11  1  0.00000000  0.49562200  0.60257800  1.0
  Ti  Ti12  1  0.00000000  0.50437800  0.39742200  1.0
  Ti  Ti13  1  0.50000000  0.64929600  0.69507400  1.0
  Ti  Ti14  1  0.50000000  0.85070400  0.19507400  1.0
  Ti  Ti15  1  0.00000000  0.99562200  0.89742200  1.0
  Cr  Cr16  1  0.00000000  0.00000000  0.50000000  1.0
  Cr  Cr17  1  0.00000000  0.01295200  0.31030100  1.0
  Cr  Cr18  1  0.50000000  0.14362200  0.58737600  1.0
  Cr  Cr19  1  0.50000000  0.35637800  0.08737600  1.0
  Cr  Cr20  1  0.00000000  0.48704800  0.81030100  1.0
  Cr  Cr21  1  0.00000000  0.50000000  0.00000000  1.0
  Cr  Cr22  1  0.00000000  0.51295200  0.18969900  1.0
  Cr  Cr23  1  0.50000000  0.64362200  0.91262400  1.0
  Cr  Cr24  1  0.50000000  0.85637800  0.41262400  1.0
  Cr  Cr25  1  0.00000000  0.98704800  0.68969900  1.0
  O  O26  1  0.00000000  0.99409700  0.42088200  1.0
  O  O27  1  0.00000000  0.00590300  0.57911800  1.0
  O  O28  1  0.50000000  0.05288600  0.94120200  1.0
  O  O29  1  0.50000000  0.04892400  0.15944900  1.0
  O  O30  1  0.50000000  0.11607700  0.66478500  1.0
  O  O31  1  0.00000000  0.09921000  0.75568600  1.0
  O  O32  1  0.50000000  0.14800800  0.50694900  1.0
  O  O33  1  0.50000000  0.14566700  0.28600600  1.0
  O  O34  1  0.00000000  0.18446400  0.85427300  1.0
  O  O35  1  0.00000000  0.20632000  0.08538500  1.0
  O  O36  1  0.00000000  0.29368000  0.58538500  1.0
  O  O37  1  0.00000000  0.31553600  0.35427300  1.0
  O  O38  1  0.50000000  0.35433300  0.78600600  1.0
  O  O39  1  0.50000000  0.35199200  0.00694900  1.0
  O  O40  1  0.00000000  0.40079000  0.25568600  1.0
  O  O41  1  0.50000000  0.38392300  0.16478500  1.0
  O  O42  1  0.50000000  0.45107600  0.65944900  1.0
  O  O43  1  0.50000000  0.44711400  0.44120200  1.0
  O  O44  1  0.00000000  0.49409700  0.07911800  1.0
  O  O45  1  0.00000000  0.50590300  0.92088200  1.0
  O  O46  1  0.50000000  0.55288600  0.55879800  1.0
  O  O47  1  0.50000000  0.54892400  0.34055100  1.0
  O  O48  1  0.50000000  0.61607700  0.83521500  1.0
  O  O49  1  0.00000000  0.59921000  0.74431400  1.0
  O  O50  1  0.50000000  0.64800800  0.99305100  1.0
  O  O51  1  0.50000000  0.64566700  0.21399400  1.0
  O  O52  1  0.00000000  0.68446400  0.64572700  1.0
  O  O53  1  0.00000000  0.70632000  0.41461500  1.0
  O  O54  1  0.00000000  0.79368000  0.91461500  1.0
  O  O55  1  0.00000000  0.81553600  0.14572700  1.0
  O  O56  1  0.50000000  0.85433300  0.71399400  1.0
  O  O57  1  0.50000000  0.85199200  0.49305100  1.0
  O  O58  1  0.00000000  0.90079000  0.24431400  1.0
  O  O59  1  0.50000000  0.88392300  0.33521500  1.0
  O  O60  1  0.50000000  0.95107600  0.84055100  1.0
  O  O61  1  0.50000000  0.94711400  0.05879800  1.0

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