Li4Co3Sb5O16

High-Entropy Materials HEA

MP-ID: mp-770677 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li4Co3Sb5O16

MP-ID

mp-770677

Elements

Sites

Density

5.1202

g/cm³

Volume

693.60

Å³

Cell a

6.1914

Cell b

20.7788

Cell c

6.2171

α Angle

90.40

β Angle

119.86

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

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
8.51	10.3891	9.6	(0,2,0)
16.44	5.3914	13.7	(0,0,1)
16.51	5.3692	2.3	(1,0,0)
16.51	5.3692	2.3	(1,0,-1)
17.07	5.1945	100.0	(0,4,0)
18.48	4.8015	68.8	(0,2,-1)
18.57	4.7778	40.8	(1,-2,0)
18.57	4.7778	40.8	(1,2,-1)
18.60	4.7695	7.0	(0,2,1)
18.63	4.7620	25.0	(1,-2,-1)
18.63	4.7620	25.0	(1,2,0)
23.69	3.7561	14.8	(0,4,-1)
23.79	3.7409	21.5	(1,-4,0)
23.79	3.7409	21.5	(1,4,-1)
23.88	3.7258	4.9	(1,-4,-1)
23.88	3.7257	4.9	(1,4,0)
23.88	3.7256	32.2	(0,4,1)
25.73	3.4630	5.7	(0,6,0)
28.72	3.1085	1.6	(1,0,1)
28.72	3.1085	1.6	(1,0,-2)
28.84	3.0957	1.3	(2,0,-1)
30.12	2.9668	7.3	(2,-2,-1)
30.12	2.9668	7.3	(2,2,-1)
30.57	2.9246	17.3	(0,6,-1)

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Energy Properties

Formation Energy/atom

-1.85104

eV/atom

Energy/atom

-6.45277

eV/atom

Energy above Hull

0.0572

eV/atom

Uncorrected Energy

-5.8847

eV/atom

Volume/atom

12.39

Å³

c/a Ratio

1.0042

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0075

μB

Mag. Ordering

AFM

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1447

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5172

J/mol·K

Ω Parameter

0.5736

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.359%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9393

smaller = more stable mixing

VEC

4.286

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.415

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8257

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabufqx aaadqqhq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-770677

Reference Citation

The crystal structure and related material properties of Li4Co3Sb5O16 were obtained from the Materials Project database (MP-ID: mp-770677, 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_Li4Co3Sb5O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.19136299
_cell_length_b   20.77878352
_cell_length_c   6.21711806
_cell_angle_alpha   90.40467360
_cell_angle_beta   119.86285110
_cell_angle_gamma   90.00097548
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Co3Sb5O16
_chemical_formula_sum   'Li8 Co6 Sb10 O32'
_cell_volume   693.60183329
_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  0.66268700  0.44986900  0.32534400  1.0
  Li  Li1  1  0.66259300  0.94990000  0.32516900  1.0
  Li  Li2  1  0.99024500  0.49209100  0.98048100  1.0
  Li  Li3  1  0.98992900  0.99196200  0.97983300  1.0
  Li  Li4  1  0.00062200  0.25206700  0.00121700  1.0
  Li  Li5  1  0.00073000  0.75212200  0.00146400  1.0
  Li  Li6  1  0.32097000  0.18930500  0.64189900  1.0
  Li  Li7  1  0.32104800  0.68931400  0.64207700  1.0
  Co  Co8  1  0.82596900  0.60487900  0.65191000  1.0
  Co  Co9  1  0.66751800  0.86009900  0.84222300  1.0
  Co  Co10  1  0.17470300  0.86009900  0.84222200  1.0
  Co  Co11  1  0.82578300  0.10481400  0.65151900  1.0
  Co  Co12  1  0.66749400  0.36004300  0.84208700  1.0
  Co  Co13  1  0.17461900  0.36004100  0.84208700  1.0
  Sb  Sb14  1  0.68062200  0.25983800  0.36122900  1.0
  Sb  Sb15  1  0.68072600  0.75988600  0.36146600  1.0
  Sb  Sb16  1  0.17398900  0.36266000  0.34794500  1.0
  Sb  Sb17  1  0.17398700  0.86274000  0.34797700  1.0
  Sb  Sb18  1  0.34664700  0.48912300  0.69327300  1.0
  Sb  Sb19  1  0.34658100  0.98920500  0.69314500  1.0
  Sb  Sb20  1  0.82816900  0.10479300  0.16138800  1.0
  Sb  Sb21  1  0.82830100  0.60491500  0.16146500  1.0
  Sb  Sb22  1  0.33326400  0.10479100  0.16138700  1.0
  Sb  Sb23  1  0.33320000  0.60491200  0.16146900  1.0
  O  O24  1  0.49982000  0.15373900  0.99958900  1.0
  O  O25  1  0.49987500  0.65386000  0.99971500  1.0
  O  O26  1  0.65264100  0.05034300  0.30523700  1.0
  O  O27  1  0.65274200  0.55045000  0.30545700  1.0
  O  O28  1  0.00253600  0.15630900  0.00501400  1.0
  O  O29  1  0.00263800  0.65651300  0.00523500  1.0
  O  O30  1  0.01090200  0.40582000  0.02175800  1.0
  O  O31  1  0.01092100  0.90584800  0.02182000  1.0
  O  O32  1  0.14564900  0.04820500  0.29126400  1.0
  O  O33  1  0.14550300  0.54842100  0.29098600  1.0
  O  O34  1  0.84710700  0.30264500  0.69420400  1.0
  O  O35  1  0.84716600  0.80271400  0.69435800  1.0
  O  O36  1  0.32850500  0.31103400  0.65699800  1.0
  O  O37  1  0.32853400  0.81116700  0.65709400  1.0
  O  O38  1  0.48448500  0.42603900  0.96893900  1.0
  O  O39  1  0.48440600  0.92618800  0.96881700  1.0
  O  O40  1  0.86012900  0.30685400  0.18807800  1.0
  O  O41  1  0.86018100  0.80698000  0.18829300  1.0
  O  O42  1  0.32797300  0.30685300  0.18808400  1.0
  O  O43  1  0.32809900  0.80697700  0.18830400  1.0
  O  O44  1  0.97562600  0.15475300  0.47062200  1.0
  O  O45  1  0.97558600  0.65490100  0.47073500  1.0
  O  O46  1  0.49504100  0.15475100  0.47063200  1.0
  O  O47  1  0.49517400  0.65489800  0.47074500  1.0
  O  O48  1  0.47563500  0.42513000  0.51230000  1.0
  O  O49  1  0.47552300  0.92537600  0.51245200  1.0
  O  O50  1  0.03668600  0.42512900  0.51229300  1.0
  O  O51  1  0.03693500  0.92538000  0.51244600  1.0
  O  O52  1  0.69177600  0.04768200  0.85166400  1.0
  O  O53  1  0.69274700  0.54786700  0.85246100  1.0
  O  O54  1  0.15992100  0.04768300  0.85166200  1.0
  O  O55  1  0.15974000  0.54786500  0.85246000  1.0

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