Li4Ti2Mn4Cr3O18

High-Entropy Materials HEA

MP-ID: mp-774617 · Space group: Pbam (#55)

Materials Project API

Basic Information

Formula

Li4Ti2Mn4Cr3O18

MP-ID

mp-774617

Elements

Sites

Density

3.9182

g/cm³

Volume

667.26

Å³

Cell a

2.9289

Cell b

9.0291

Cell c

25.2321

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
7.01	12.6161	21.2	(0,0,2)
10.41	8.5012	26.7	(0,1,1)
12.05	7.3424	7.0	(0,1,2)
14.04	6.3080	9.6	(0,0,4)
14.39	6.1543	14.4	(0,1,3)
17.15	5.1711	100.0	(0,1,4)
19.66	4.5146	50.7	(0,2,0)
19.98	4.4440	43.4	(0,2,1)
20.16	4.4051	32.7	(0,1,5)
22.35	3.9778	9.7	(0,2,3)
23.33	3.8122	13.7	(0,1,6)
24.24	3.6712	1.2	(0,2,4)
26.49	3.3647	1.2	(0,2,5)
28.30	3.1540	6.6	(0,0,8)
29.02	3.0771	1.6	(0,2,6)
31.57	2.8337	5.5	(0,3,3)
32.92	2.7204	2.1	(1,1,2)
32.98	2.7164	1.9	(0,3,4)
33.90	2.6446	1.3	(1,1,3)
34.70	2.5849	49.9	(0,3,5)
35.22	2.5485	7.6	(1,1,4)
35.58	2.5232	27.6	(0,0,10)
36.57	2.4571	18.1	(1,2,0)
36.72	2.4475	6.5	(0,3,6)

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Energy Properties

Formation Energy/atom

-2.37053

eV/atom

Energy/atom

-8.11560

eV/atom

Energy above Hull

0.0984

eV/atom

Uncorrected Energy

-7.3080

eV/atom

Volume/atom

10.76

Å³

c/a Ratio

8.6150

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

43.9998

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.065940

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

1.2469

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.3669

J/mol·K

Ω Parameter

0.1950

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.291%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0239

smaller = more stable mixing

VEC

4.194

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-33.091

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7748

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabukcn aaaedkkd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-774617

Reference Citation

The crystal structure and related material properties of Li4Ti2Mn4Cr3O18 were obtained from the Materials Project database (MP-ID: mp-774617, 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_Li4Ti2Mn4Cr3O18
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.92884800
_cell_length_b   9.02911700
_cell_length_c   25.23211300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Ti2Mn4Cr3O18
_chemical_formula_sum   'Li8 Ti4 Mn8 Cr6 O36'
_cell_volume   667.26098937
_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  0.18026700  0.00064100  1.0
  Li  Li1  1  0.00000000  0.19765100  0.20298000  1.0
  Li  Li2  1  0.00000000  0.30234900  0.70298000  1.0
  Li  Li3  1  0.00000000  0.31973300  0.50064100  1.0
  Li  Li4  1  0.00000000  0.68026700  0.49935900  1.0
  Li  Li5  1  0.00000000  0.69765100  0.29702000  1.0
  Li  Li6  1  0.00000000  0.80234900  0.79702000  1.0
  Li  Li7  1  0.00000000  0.81973300  0.99935900  1.0
  Ti  Ti8  1  0.00000000  0.00040900  0.10676700  1.0
  Ti  Ti9  1  0.00000000  0.49959100  0.60676700  1.0
  Ti  Ti10  1  0.00000000  0.50040900  0.39323300  1.0
  Ti  Ti11  1  0.00000000  0.99959100  0.89323300  1.0
  Mn  Mn12  1  0.00000000  0.02178000  0.30995900  1.0
  Mn  Mn13  1  0.50000000  0.13797200  0.58756100  1.0
  Mn  Mn14  1  0.50000000  0.36202800  0.08756100  1.0
  Mn  Mn15  1  0.00000000  0.47822000  0.80995900  1.0
  Mn  Mn16  1  0.00000000  0.52178000  0.19004100  1.0
  Mn  Mn17  1  0.50000000  0.63797200  0.91243900  1.0
  Mn  Mn18  1  0.50000000  0.86202800  0.41243900  1.0
  Mn  Mn19  1  0.00000000  0.97822000  0.69004100  1.0
  Cr  Cr20  1  0.00000000  0.00000000  0.50000000  1.0
  Cr  Cr21  1  0.50000000  0.14361100  0.80434900  1.0
  Cr  Cr22  1  0.50000000  0.35638900  0.30434900  1.0
  Cr  Cr23  1  0.00000000  0.50000000  0.00000000  1.0
  Cr  Cr24  1  0.50000000  0.64361100  0.69565100  1.0
  Cr  Cr25  1  0.50000000  0.85638900  0.19565100  1.0
  O  O26  1  0.00000000  0.00099700  0.42091000  1.0
  O  O27  1  0.00000000  0.99900300  0.57909000  1.0
  O  O28  1  0.50000000  0.03440500  0.94092500  1.0
  O  O29  1  0.50000000  0.05642700  0.16166700  1.0
  O  O30  1  0.50000000  0.10302400  0.66230600  1.0
  O  O31  1  0.00000000  0.11591200  0.75523800  1.0
  O  O32  1  0.50000000  0.15188300  0.50970800  1.0
  O  O33  1  0.50000000  0.14171900  0.28311900  1.0
  O  O34  1  0.00000000  0.18170700  0.85683600  1.0
  O  O35  1  0.00000000  0.22206700  0.08889100  1.0
  O  O36  1  0.00000000  0.27793300  0.58889100  1.0
  O  O37  1  0.00000000  0.31829300  0.35683600  1.0
  O  O38  1  0.50000000  0.35828100  0.78311900  1.0
  O  O39  1  0.50000000  0.34811700  0.00970800  1.0
  O  O40  1  0.00000000  0.38408800  0.25523800  1.0
  O  O41  1  0.50000000  0.39697600  0.16230600  1.0
  O  O42  1  0.50000000  0.44357300  0.66166700  1.0
  O  O43  1  0.50000000  0.46559500  0.44092500  1.0
  O  O44  1  0.00000000  0.50099700  0.07909000  1.0
  O  O45  1  0.00000000  0.49900300  0.92091000  1.0
  O  O46  1  0.50000000  0.53440500  0.55907500  1.0
  O  O47  1  0.50000000  0.55642700  0.33833300  1.0
  O  O48  1  0.50000000  0.60302400  0.83769400  1.0
  O  O49  1  0.00000000  0.61591200  0.74476200  1.0
  O  O50  1  0.50000000  0.65188300  0.99029200  1.0
  O  O51  1  0.50000000  0.64171900  0.21688100  1.0
  O  O52  1  0.00000000  0.68170700  0.64316400  1.0
  O  O53  1  0.00000000  0.72206700  0.41110900  1.0
  O  O54  1  0.00000000  0.77793300  0.91110900  1.0
  O  O55  1  0.00000000  0.81829300  0.14316400  1.0
  O  O56  1  0.50000000  0.85828100  0.71688100  1.0
  O  O57  1  0.50000000  0.84811700  0.49029200  1.0
  O  O58  1  0.00000000  0.88408800  0.24476200  1.0
  O  O59  1  0.50000000  0.89697600  0.33769400  1.0
  O  O60  1  0.50000000  0.94357300  0.83833300  1.0
  O  O61  1  0.50000000  0.96559500  0.05907500  1.0

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