Li4Ti4Mn4CrO18

High-Entropy Materials HEA

MP-ID: mp-769455 · Space group: Pbam (#55)

Materials Project API

Basic Information

Formula

Li4Ti4Mn4CrO18

MP-ID

mp-769455

Elements

Sites

Density

3.7918

g/cm³

Volume

682.27

Å³

Cell a

2.9560

Cell b

9.1513

Cell c

25.2217

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	12.6109	6.2	(0,0,2)
10.28	8.6026	27.3	(0,1,1)
11.95	7.4066	10.4	(0,1,2)
14.05	6.3054	14.2	(0,0,4)
14.31	6.1912	10.0	(0,1,3)
17.08	5.1923	100.0	(0,1,4)
19.40	4.5757	50.3	(0,2,0)
19.72	4.5022	42.4	(0,2,1)
20.10	4.4177	40.9	(0,1,5)
22.12	4.0190	9.6	(0,2,3)
23.29	3.8199	12.2	(0,1,6)
24.03	3.7033	1.3	(0,2,4)
26.30	3.3891	2.1	(0,2,5)
28.31	3.1527	9.8	(0,0,8)
28.84	3.0956	1.7	(0,2,6)
29.50	3.0284	1.0	(0,3,1)
29.98	2.9808	1.2	(0,1,8)
31.19	2.8675	5.0	(0,3,3)
32.61	2.7460	1.4	(0,3,4)
32.62	2.7454	2.3	(1,1,2)
33.60	2.6675	1.5	(1,1,3)
34.36	2.6103	47.2	(0,3,5)
34.93	2.5688	7.2	(1,1,4)
35.60	2.5222	25.1	(0,0,10)

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Energy Properties

Formation Energy/atom

-2.62764

eV/atom

Energy/atom

-8.25932

eV/atom

Energy above Hull

0.0774

eV/atom

Uncorrected Energy

-7.5807

eV/atom

Volume/atom

11.00

Å³

c/a Ratio

8.5325

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

36.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.052770

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

1.2191

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.1354

J/mol·K

Ω Parameter

0.0990

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.184%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0313

smaller = more stable mixing

VEC

4.065

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-62.186

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7575

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaedscf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-769455

Reference Citation

The crystal structure and related material properties of Li4Ti4Mn4CrO18 were obtained from the Materials Project database (MP-ID: mp-769455, 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_Li4Ti4Mn4CrO18
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.95595700
_cell_length_b   9.15131000
_cell_length_c   25.22172700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Ti4Mn4CrO18
_chemical_formula_sum   'Li8 Ti8 Mn8 Cr2 O36'
_cell_volume   682.26988156
_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  0.50000000  0.19103500  0.99702700  1.0
  Li  Li1  1  0.50000000  0.20528000  0.19468100  1.0
  Li  Li2  1  0.50000000  0.29472000  0.69468100  1.0
  Li  Li3  1  0.50000000  0.30896500  0.49702700  1.0
  Li  Li4  1  0.50000000  0.69103500  0.50297300  1.0
  Li  Li5  1  0.50000000  0.70528000  0.30531900  1.0
  Li  Li6  1  0.50000000  0.79472000  0.80531900  1.0
  Li  Li7  1  0.50000000  0.80896500  0.00297300  1.0
  Ti  Ti8  1  0.50000000  0.00347400  0.10297700  1.0
  Ti  Ti9  1  0.00000000  0.14575300  0.80506100  1.0
  Ti  Ti10  1  0.00000000  0.35424700  0.30506100  1.0
  Ti  Ti11  1  0.50000000  0.49652600  0.60297700  1.0
  Ti  Ti12  1  0.50000000  0.50347400  0.39702300  1.0
  Ti  Ti13  1  0.00000000  0.64575300  0.69493900  1.0
  Ti  Ti14  1  0.00000000  0.85424700  0.19493900  1.0
  Ti  Ti15  1  0.50000000  0.99652600  0.89702300  1.0
  Mn  Mn16  1  0.50000000  0.01855700  0.31367000  1.0
  Mn  Mn17  1  0.00000000  0.14382700  0.58629700  1.0
  Mn  Mn18  1  0.00000000  0.35617300  0.08629700  1.0
  Mn  Mn19  1  0.50000000  0.48144300  0.81367000  1.0
  Mn  Mn20  1  0.50000000  0.51855700  0.18633000  1.0
  Mn  Mn21  1  0.00000000  0.64382700  0.91370300  1.0
  Mn  Mn22  1  0.00000000  0.85617300  0.41370300  1.0
  Mn  Mn23  1  0.50000000  0.98144300  0.68633000  1.0
  Cr  Cr24  1  0.50000000  0.00000000  0.50000000  1.0
  Cr  Cr25  1  0.50000000  0.50000000  0.00000000  1.0
  O  O26  1  0.50000000  0.99538700  0.42077100  1.0
  O  O27  1  0.50000000  0.00461300  0.57922900  1.0
  O  O28  1  0.00000000  0.04199200  0.94163500  1.0
  O  O29  1  0.00000000  0.05272300  0.16009800  1.0
  O  O30  1  0.00000000  0.11478800  0.66196500  1.0
  O  O31  1  0.50000000  0.10877900  0.75767200  1.0
  O  O32  1  0.00000000  0.15029600  0.50773000  1.0
  O  O33  1  0.00000000  0.14630700  0.28971700  1.0
  O  O34  1  0.50000000  0.17757500  0.85764000  1.0
  O  O35  1  0.50000000  0.21285400  0.08602100  1.0
  O  O36  1  0.50000000  0.28714600  0.58602100  1.0
  O  O37  1  0.50000000  0.32242500  0.35764000  1.0
  O  O38  1  0.00000000  0.35369300  0.78971700  1.0
  O  O39  1  0.00000000  0.34970400  0.00773000  1.0
  O  O40  1  0.50000000  0.39122100  0.25767200  1.0
  O  O41  1  0.00000000  0.38521200  0.16196500  1.0
  O  O42  1  0.00000000  0.44727700  0.66009800  1.0
  O  O43  1  0.00000000  0.45800800  0.44163500  1.0
  O  O44  1  0.50000000  0.49538700  0.07922900  1.0
  O  O45  1  0.50000000  0.50461300  0.92077100  1.0
  O  O46  1  0.00000000  0.54199200  0.55836500  1.0
  O  O47  1  0.00000000  0.55272300  0.33990200  1.0
  O  O48  1  0.00000000  0.61478800  0.83803500  1.0
  O  O49  1  0.50000000  0.60877900  0.74232800  1.0
  O  O50  1  0.00000000  0.65029600  0.99227000  1.0
  O  O51  1  0.00000000  0.64630700  0.21028300  1.0
  O  O52  1  0.50000000  0.67757500  0.64236000  1.0
  O  O53  1  0.50000000  0.71285400  0.41397900  1.0
  O  O54  1  0.50000000  0.78714600  0.91397900  1.0
  O  O55  1  0.50000000  0.82242500  0.14236000  1.0
  O  O56  1  0.00000000  0.85369300  0.71028300  1.0
  O  O57  1  0.00000000  0.84970400  0.49227000  1.0
  O  O58  1  0.50000000  0.89122100  0.24232800  1.0
  O  O59  1  0.00000000  0.88521200  0.33803500  1.0
  O  O60  1  0.00000000  0.94727700  0.83990200  1.0
  O  O61  1  0.00000000  0.95800800  0.05836500  1.0

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