Li3Cr3(CuO6)2

High-Entropy Materials HEA

MP-ID: mp-774351 · Space group: P2_1/c (#14)

Materials Project API

Basic Information

Formula

Li3Cr3(CuO6)2

MP-ID

mp-774351

Elements

Sites

Density

3.2320

g/cm³

Volume

1,019.14

Å³

Cell a

9.1787

Cell b

8.8422

Cell c

15.0392

α Angle

56.61

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/c

Point Group

2/m

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
11.94	7.4102	2.2	(1,0,1)
12.51	7.0764	6.4	(0,1,2)
14.11	6.2786	17.4	(0,0,2)
15.40	5.7529	30.7	(1,1,0)
15.81	5.6043	12.5	(1,1,2)
17.11	5.1822	1.4	(1,0,2)
19.34	4.5894	42.0	(2,0,0)
19.54	4.5441	63.1	(1,1,-1)
20.10	4.4166	21.2	(0,2,2)
20.19	4.3990	47.2	(1,1,3)
20.61	4.3105	29.9	(2,0,1)
22.34	3.9799	100.0	(1,2,2)
22.82	3.8977	22.7	(2,1,0)
23.10	3.8505	26.8	(2,1,2)
23.10	3.8502	64.6	(0,1,-2)
23.17	3.8390	21.6	(1,2,1)
23.72	3.7503	23.6	(1,2,3)
23.93	3.7183	53.0	(0,1,4)
24.02	3.7051	9.1	(2,0,2)
24.11	3.6915	1.4	(0,2,0)
25.08	3.5505	45.6	(1,1,-2)
25.17	3.5382	1.3	(0,2,4)
25.83	3.4495	42.5	(2,1,-1)
25.85	3.4463	21.0	(1,1,4)

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Energy Properties

Formation Energy/atom

-1.70068

eV/atom

Energy/atom

-6.81367

eV/atom

Energy above Hull

0.0694

eV/atom

Uncorrected Energy

-6.1016

eV/atom

Volume/atom

12.74

Å³

c/a Ratio

1.6385

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.9994

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.003920

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1059

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1944

J/mol·K

Ω Parameter

3.1157

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.325%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9980

smaller = more stable mixing

VEC

4.550

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.664

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7977

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaebhzx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-774351

Reference Citation

The crystal structure and related material properties of Li3Cr3(CuO6)2 were obtained from the Materials Project database (MP-ID: mp-774351, 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_Li3Cr3(CuO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.17873300
_cell_length_b   8.84222000
_cell_length_c   15.03924376
_cell_angle_alpha   56.61159046
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Cr3(CuO6)2
_chemical_formula_sum   'Li12 Cr12 Cu8 O48'
_cell_volume   1019.14342766
_cell_formula_units_Z   4
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  0.91226300  0.37586500  0.69750000  1.0
  Li  Li1  1  0.49283000  0.71592500  0.34362100  1.0
  Li  Li2  1  0.22631000  0.00153000  0.17826100  1.0
  Li  Li3  1  0.72631000  0.99847000  0.32173900  1.0
  Li  Li4  1  0.41226300  0.62413500  0.80250000  1.0
  Li  Li5  1  0.99283000  0.28407500  0.15637900  1.0
  Li  Li6  1  0.00717000  0.71592500  0.84362100  1.0
  Li  Li7  1  0.58773700  0.37586500  0.19750000  1.0
  Li  Li8  1  0.27369000  0.00153000  0.67826100  1.0
  Li  Li9  1  0.77369000  0.99847000  0.82173900  1.0
  Li  Li10  1  0.50717000  0.28407500  0.65637900  1.0
  Li  Li11  1  0.08773700  0.62413500  0.30250000  1.0
  Cr  Cr12  1  0.75023200  0.55331000  0.49212300  1.0
  Cr  Cr13  1  0.62361100  0.26312200  0.85288800  1.0
  Cr  Cr14  1  0.88746500  0.96765200  0.14783800  1.0
  Cr  Cr15  1  0.12361100  0.73687800  0.64711200  1.0
  Cr  Cr16  1  0.38746500  0.03234800  0.35216200  1.0
  Cr  Cr17  1  0.25023200  0.44669000  0.00787700  1.0
  Cr  Cr18  1  0.74976800  0.55331000  0.99212300  1.0
  Cr  Cr19  1  0.61253500  0.96765200  0.64783800  1.0
  Cr  Cr20  1  0.87638900  0.26312200  0.35288800  1.0
  Cr  Cr21  1  0.11253500  0.03234800  0.85216200  1.0
  Cr  Cr22  1  0.37638900  0.73687800  0.14711200  1.0
  Cr  Cr23  1  0.24976800  0.44669000  0.50787700  1.0
  Cu  Cu24  1  0.97301400  0.35151100  0.89520400  1.0
  Cu  Cu25  1  0.47301400  0.64848900  0.60479600  1.0
  Cu  Cu26  1  0.03571000  0.86782300  0.38614700  1.0
  Cu  Cu27  1  0.53571000  0.13217700  0.11385300  1.0
  Cu  Cu28  1  0.46429000  0.86782300  0.88614700  1.0
  Cu  Cu29  1  0.96429000  0.13217700  0.61385300  1.0
  Cu  Cu30  1  0.52698600  0.35151100  0.39520400  1.0
  Cu  Cu31  1  0.02698600  0.64848900  0.10479600  1.0
  O  O32  1  0.12123200  0.60441500  0.44458200  1.0
  O  O33  1  0.11406400  0.15058500  0.90658800  1.0
  O  O34  1  0.33492300  0.45554100  0.60355400  1.0
  O  O35  1  0.41991300  0.86872300  0.19453700  1.0
  O  O36  1  0.62978500  0.51354100  0.58822500  1.0
  O  O37  1  0.80771900  0.29049600  0.83570300  1.0
  O  O38  1  0.58307500  0.15325300  0.98028400  1.0
  O  O39  1  0.01421400  0.87264600  0.24824000  1.0
  O  O40  1  0.72304500  0.97470400  0.19589700  1.0
  O  O41  1  0.82106700  0.76162400  0.43590300  1.0
  O  O42  1  0.53218100  0.45747300  0.78505100  1.0
  O  O43  1  0.03218100  0.54252700  0.71494900  1.0
  O  O44  1  0.94443400  0.18212500  0.06330500  1.0
  O  O45  1  0.44443400  0.81787500  0.43669500  1.0
  O  O46  1  0.32106700  0.23837600  0.06409700  1.0
  O  O47  1  0.22304500  0.02529600  0.30410300  1.0
  O  O48  1  0.08307500  0.84674700  0.51971600  1.0
  O  O49  1  0.51421400  0.12735400  0.25176000  1.0
  O  O50  1  0.30771900  0.70950400  0.66429700  1.0
  O  O51  1  0.12978500  0.48645900  0.91177500  1.0
  O  O52  1  0.83492300  0.54445900  0.89644600  1.0
  O  O53  1  0.61406400  0.84941500  0.59341200  1.0
  O  O54  1  0.91991300  0.13127700  0.30546300  1.0
  O  O55  1  0.62123200  0.39558500  0.05541800  1.0
  O  O56  1  0.37876800  0.60441500  0.94458200  1.0
  O  O57  1  0.08008700  0.86872300  0.69453700  1.0
  O  O58  1  0.38593600  0.15058500  0.40658800  1.0
  O  O59  1  0.16507700  0.45554100  0.10355400  1.0
  O  O60  1  0.87021500  0.51354100  0.08822500  1.0
  O  O61  1  0.69228100  0.29049600  0.33570300  1.0
  O  O62  1  0.48578600  0.87264600  0.74824000  1.0
  O  O63  1  0.91692500  0.15325300  0.48028400  1.0
  O  O64  1  0.77695500  0.97470400  0.69589700  1.0
  O  O65  1  0.67893300  0.76162400  0.93590300  1.0
  O  O66  1  0.55556600  0.18212500  0.56330500  1.0
  O  O67  1  0.05556600  0.81787500  0.93669500  1.0
  O  O68  1  0.96781900  0.45747300  0.28505100  1.0
  O  O69  1  0.46781900  0.54252700  0.21494900  1.0
  O  O70  1  0.17893300  0.23837600  0.56409700  1.0
  O  O71  1  0.27695500  0.02529600  0.80410300  1.0
  O  O72  1  0.98578600  0.12735400  0.75176000  1.0
  O  O73  1  0.41692500  0.84674700  0.01971600  1.0
  O  O74  1  0.19228100  0.70950400  0.16429700  1.0
  O  O75  1  0.37021500  0.48645900  0.41177500  1.0
  O  O76  1  0.58008700  0.13127700  0.80546300  1.0
  O  O77  1  0.66507700  0.54445900  0.39644600  1.0
  O  O78  1  0.88593600  0.84941500  0.09341200  1.0
  O  O79  1  0.87876800  0.39558500  0.55541800  1.0

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