Li4Ti4Mn4CoO18

High-Entropy Materials HEA

MP-ID: mp-774293 · Space group: Pbam (#55)

Materials Project API

Basic Information

Formula

Li4Ti4Mn4CoO18

MP-ID

mp-774293

Elements

Sites

Density

3.8922

g/cm³

Volume

670.59

Å³

Cell a

2.9390

Cell b

9.1054

Cell c

25.0587

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
10.34	8.5579	41.0	(0,1,1)
12.02	7.3658	7.5	(0,1,2)
14.14	6.2647	9.6	(0,0,4)
14.39	6.1553	15.7	(0,1,3)
17.18	5.1611	100.0	(0,1,4)
19.50	4.5527	55.7	(0,2,0)
19.82	4.4794	42.6	(0,2,1)
20.23	4.3906	49.0	(0,1,5)
20.76	4.2790	1.6	(0,2,2)
22.24	3.9975	9.9	(0,2,3)
23.43	3.7962	10.5	(0,1,6)
26.45	3.3699	3.2	(0,2,5)
28.50	3.1323	12.1	(0,0,8)
29.01	3.0776	2.6	(0,2,6)
30.17	2.9620	1.2	(0,1,8)
31.36	2.8527	4.5	(0,3,3)
32.79	2.7315	1.4	(0,3,4)
32.81	2.7297	2.1	(1,1,2)
33.80	2.6522	1.5	(1,1,3)
34.55	2.5962	49.0	(0,3,5)
35.14	2.5539	7.6	(1,1,4)
35.83	2.5059	20.7	(0,0,10)
36.39	2.4692	23.9	(1,2,0)
36.57	2.4573	9.9	(1,2,1)

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Energy Properties

Formation Energy/atom

-2.54160

eV/atom

Energy/atom

-8.09200

eV/atom

Energy above Hull

0.0788

eV/atom

Uncorrected Energy

-7.4250

eV/atom

Volume/atom

10.82

Å³

c/a Ratio

8.5263

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

29.9997

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.044740

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

0.0954

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.146%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0257

smaller = more stable mixing

VEC

4.161

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-63.088

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7575

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaedjta

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-774293

Reference Citation

The crystal structure and related material properties of Li4Ti4Mn4CoO18 were obtained from the Materials Project database (MP-ID: mp-774293, 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_Li4Ti4Mn4CoO18
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.93899600
_cell_length_b   9.10539800
_cell_length_c   25.05867800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Ti4Mn4CoO18
_chemical_formula_sum   'Li8 Ti8 Mn8 Co2 O36'
_cell_volume   670.58847353
_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  0.69948300  0.98940000  1.0
  Li  Li1  1  0.50000000  0.70542500  0.19385900  1.0
  Li  Li2  1  0.50000000  0.79457500  0.69385900  1.0
  Li  Li3  1  0.50000000  0.80051700  0.48940000  1.0
  Li  Li4  1  0.50000000  0.19948300  0.51060000  1.0
  Li  Li5  1  0.50000000  0.20542500  0.30614100  1.0
  Li  Li6  1  0.50000000  0.29457500  0.80614100  1.0
  Li  Li7  1  0.50000000  0.30051700  0.01060000  1.0
  Ti  Ti8  1  0.50000000  0.50373200  0.10212800  1.0
  Ti  Ti9  1  0.00000000  0.64613400  0.80528600  1.0
  Ti  Ti10  1  0.00000000  0.85386600  0.30528600  1.0
  Ti  Ti11  1  0.50000000  0.99626800  0.60212800  1.0
  Ti  Ti12  1  0.50000000  0.00373200  0.39787200  1.0
  Ti  Ti13  1  0.00000000  0.14613400  0.69471400  1.0
  Ti  Ti14  1  0.00000000  0.35386600  0.19471400  1.0
  Ti  Ti15  1  0.50000000  0.49626800  0.89787200  1.0
  Mn  Mn16  1  0.50000000  0.51770200  0.31496100  1.0
  Mn  Mn17  1  0.00000000  0.64222400  0.58301900  1.0
  Mn  Mn18  1  0.00000000  0.85777600  0.08301900  1.0
  Mn  Mn19  1  0.50000000  0.98229800  0.81496100  1.0
  Mn  Mn20  1  0.50000000  0.01770200  0.18503900  1.0
  Mn  Mn21  1  0.00000000  0.14222400  0.91698100  1.0
  Mn  Mn22  1  0.00000000  0.35777600  0.41698100  1.0
  Mn  Mn23  1  0.50000000  0.48229800  0.68503900  1.0
  Co  Co24  1  0.50000000  0.50000000  0.50000000  1.0
  Co  Co25  1  0.50000000  0.00000000  0.00000000  1.0
  O  O26  1  0.50000000  0.49744700  0.42362000  1.0
  O  O27  1  0.50000000  0.50255300  0.57638000  1.0
  O  O28  1  0.00000000  0.55167800  0.94202000  1.0
  O  O29  1  0.00000000  0.55301900  0.15905600  1.0
  O  O30  1  0.00000000  0.61557300  0.65994600  1.0
  O  O31  1  0.50000000  0.61080800  0.75718700  1.0
  O  O32  1  0.00000000  0.64115700  0.50507500  1.0
  O  O33  1  0.00000000  0.64448100  0.29043300  1.0
  O  O34  1  0.50000000  0.67868300  0.85762400  1.0
  O  O35  1  0.50000000  0.71057200  0.08217500  1.0
  O  O36  1  0.50000000  0.78942800  0.58217500  1.0
  O  O37  1  0.50000000  0.82131700  0.35762400  1.0
  O  O38  1  0.00000000  0.85551900  0.79043300  1.0
  O  O39  1  0.00000000  0.85884300  0.00507500  1.0
  O  O40  1  0.50000000  0.88919200  0.25718700  1.0
  O  O41  1  0.00000000  0.88442700  0.15994600  1.0
  O  O42  1  0.00000000  0.94698100  0.65905600  1.0
  O  O43  1  0.00000000  0.94832200  0.44202000  1.0
  O  O44  1  0.50000000  0.99744700  0.07638000  1.0
  O  O45  1  0.50000000  0.00255300  0.92362000  1.0
  O  O46  1  0.00000000  0.05167800  0.55798000  1.0
  O  O47  1  0.00000000  0.05301900  0.34094400  1.0
  O  O48  1  0.00000000  0.11557300  0.84005400  1.0
  O  O49  1  0.50000000  0.11080800  0.74281300  1.0
  O  O50  1  0.00000000  0.14115700  0.99492500  1.0
  O  O51  1  0.00000000  0.14448100  0.20956700  1.0
  O  O52  1  0.50000000  0.17868300  0.64237600  1.0
  O  O53  1  0.50000000  0.21057200  0.41782500  1.0
  O  O54  1  0.50000000  0.28942800  0.91782500  1.0
  O  O55  1  0.50000000  0.32131700  0.14237600  1.0
  O  O56  1  0.00000000  0.35551900  0.70956700  1.0
  O  O57  1  0.00000000  0.35884300  0.49492500  1.0
  O  O58  1  0.50000000  0.38919200  0.24281300  1.0
  O  O59  1  0.00000000  0.38442700  0.34005400  1.0
  O  O60  1  0.00000000  0.44698100  0.84094400  1.0
  O  O61  1  0.00000000  0.44832200  0.05798000  1.0

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