Li14MgCo13O28

High-Entropy Materials HEA

MP-ID: mp-769537 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li14MgCo13O28

MP-ID

mp-769537

Elements

Sites

Density

4.8054

g/cm³

Volume

461.53

Å³

Cell a

7.5326

Cell b

8.0795

Cell c

8.5667

α Angle

103.16

β Angle

104.55

γ Angle

105.45

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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
18.89	4.6968	100.0	(0,1,1)
37.01	2.4287	12.7	(3,-1,0)
37.02	2.4286	12.7	(2,1,-3)
37.02	2.4284	12.7	(1,-3,2)
38.33	2.3484	5.1	(0,2,2)
38.69	2.3272	4.3	(3,-2,-1)
38.69	2.3271	4.3	(2,2,-2)
38.70	2.3270	4.3	(1,-2,3)
44.87	2.0200	23.4	(3,0,1)
44.87	2.0199	23.4	(2,0,-4)
44.88	2.0198	23.4	(1,-4,1)
49.10	1.8556	3.9	(3,-3,-2)
49.10	1.8556	3.9	(2,3,-1)
49.10	1.8555	3.9	(1,-1,4)
59.00	1.5656	1.6	(0,3,3)
59.26	1.5593	4.8	(3,1,2)
59.26	1.5593	4.8	(2,-1,-5)
59.27	1.5592	4.7	(1,-5,0)
65.08	1.4332	6.1	(3,-4,-3)
65.08	1.4332	6.1	(2,4,0)
65.08	1.4331	6.1	(1,0,5)
65.58	1.4235	6.4	(5,0,-3)
65.59	1.4234	6.4	(4,-4,2)
65.59	1.4234	6.4	(1,4,-5)

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Energy Properties

Formation Energy/atom

-1.78731

eV/atom

Energy/atom

-6.42361

eV/atom

Energy above Hull

0.0079

eV/atom

Uncorrected Energy

-5.6999

eV/atom

Volume/atom

8.24

Å³

c/a Ratio

1.1373

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0017

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002170

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1041

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1791

J/mol·K

Ω Parameter

0.4262

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.105%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0622

smaller = more stable mixing

VEC

4.375

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.226

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7964

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaadzqna

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-769537

Reference Citation

The crystal structure and related material properties of Li14MgCo13O28 were obtained from the Materials Project database (MP-ID: mp-769537, 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_Li14MgCo13O28
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.53255800
_cell_length_b   8.07944524
_cell_length_c   8.56664667
_cell_angle_alpha   103.15831076
_cell_angle_beta   104.55279921
_cell_angle_gamma   105.44522666
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li14MgCo13O28
_chemical_formula_sum   'Li14 Mg1 Co13 O28'
_cell_volume   461.52568817
_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  0.93019500  0.28643600  0.21512000  1.0
  Li  Li1  1  0.85659700  0.07147400  0.42836500  1.0
  Li  Li2  1  0.64201400  0.42896300  0.07294700  1.0
  Li  Li3  1  0.78531300  0.85666100  0.64281500  1.0
  Li  Li4  1  0.57138900  0.21477300  0.28587400  1.0
  Li  Li5  1  0.28628900  0.35736200  0.14328300  1.0
  Li  Li6  1  0.50000000  0.00000000  0.50000000  1.0
  Li  Li7  1  0.71371100  0.64263800  0.85671700  1.0
  Li  Li8  1  0.21468700  0.14333900  0.35718500  1.0
  Li  Li9  1  0.42861100  0.78522700  0.71412600  1.0
  Li  Li10  1  0.00000000  0.50000000  0.00000000  1.0
  Li  Li11  1  0.35798600  0.57103700  0.92705300  1.0
  Li  Li12  1  0.14340300  0.92852600  0.57163500  1.0
  Li  Li13  1  0.06980500  0.71356400  0.78488000  1.0
  Mg  Mg14  1  0.50000000  0.50000000  0.50000000  1.0
  Co  Co15  1  0.92831900  0.78575400  0.21420500  1.0
  Co  Co16  1  0.64279800  0.92832300  0.07092500  1.0
  Co  Co17  1  0.85703200  0.57138600  0.42850600  1.0
  Co  Co18  1  0.78527400  0.35716700  0.64289500  1.0
  Co  Co19  1  0.57151400  0.71441700  0.28579200  1.0
  Co  Co20  1  0.71413600  0.14256300  0.85701800  1.0
  Co  Co21  1  0.28586400  0.85743700  0.14298200  1.0
  Co  Co22  1  0.21472600  0.64283300  0.35710500  1.0
  Co  Co23  1  0.00000000  0.00000000  0.00000000  1.0
  Co  Co24  1  0.42848600  0.28558300  0.71420800  1.0
  Co  Co25  1  0.14296800  0.42861400  0.57149400  1.0
  Co  Co26  1  0.35720200  0.07167700  0.92907500  1.0
  Co  Co27  1  0.07168100  0.21424600  0.78579500  1.0
  O  O28  1  0.93890600  0.55481200  0.23055300  1.0
  O  O29  1  0.91837400  0.01755000  0.19795300  1.0
  O  O30  1  0.86621400  0.33930000  0.44517800  1.0
  O  O31  1  0.63356400  0.16044800  0.05501000  1.0
  O  O32  1  0.65320200  0.69726000  0.08781400  1.0
  O  O33  1  0.84783900  0.80407300  0.41255900  1.0
  O  O34  1  0.79097900  0.59462400  0.63370400  1.0
  O  O35  1  0.98999700  0.23205700  0.98317800  1.0
  O  O36  1  0.58541000  0.48089600  0.29113500  1.0
  O  O37  1  0.79690200  0.12554800  0.65997800  1.0
  O  O38  1  0.56201200  0.94635000  0.26807600  1.0
  O  O39  1  0.27589500  0.08958800  0.12724200  1.0
  O  O40  1  0.70451900  0.37491900  0.84146800  1.0
  O  O41  1  0.49012100  0.74512200  0.48318800  1.0
  O  O42  1  0.50987900  0.25487800  0.51681200  1.0
  O  O43  1  0.72410500  0.91041200  0.87275800  1.0
  O  O44  1  0.29548100  0.62508100  0.15853200  1.0
  O  O45  1  0.43798800  0.05365000  0.73192400  1.0
  O  O46  1  0.41459000  0.51910400  0.70886500  1.0
  O  O47  1  0.01000300  0.76794300  0.01682200  1.0
  O  O48  1  0.20902100  0.40537600  0.36629600  1.0
  O  O49  1  0.20309800  0.87445200  0.34002200  1.0
  O  O50  1  0.34679800  0.30274000  0.91218600  1.0
  O  O51  1  0.36643600  0.83955200  0.94499000  1.0
  O  O52  1  0.15216100  0.19592700  0.58744100  1.0
  O  O53  1  0.13378600  0.66070000  0.55482200  1.0
  O  O54  1  0.06109400  0.44518800  0.76944700  1.0
  O  O55  1  0.08162600  0.98245000  0.80204700  1.0

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