Li6Cr2O7

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-770924 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

Li6Cr2O7

MP-ID

mp-770924

Elements

Sites

Density

3.1746

g/cm³

Volume

269.52

Å³

Cell a

5.7506

Cell b

5.7506

Cell c

9.6347

α Angle

80.62

β Angle

80.62

γ Angle

59.45

Space Group

C2/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
17.99	4.9304	38.4	(1,0,0)
18.09	4.9051	79.0	(1,1,0)
18.75	4.7317	1.7	(0,0,2)
19.50	4.5521	100.0	(1,0,1)
21.09	4.2128	1.9	(1,0,-1)
23.55	3.7783	18.4	(1,1,2)
24.82	3.5872	55.5	(1,0,2)
27.33	3.2636	23.9	(1,0,-2)
28.56	3.1249	30.9	(1,1,-2)
31.41	2.8479	11.9	(2,1,1)
31.54	2.8368	13.8	(2,1,0)
32.21	2.7789	10.1	(1,0,3)
32.80	2.7303	10.5	(1,-1,1)
35.19	2.5502	6.0	(1,0,-3)
38.03	2.3659	1.1	(0,0,4)
38.60	2.3325	1.7	(2,0,-1)
39.04	2.3071	2.6	(1,1,4)
39.09	2.3041	1.8	(2,1,3)
40.71	2.2161	1.4	(1,0,4)
42.75	2.1154	6.8	(1,-1,3)
44.45	2.0379	96.7	(2,0,3)
44.70	2.0275	48.1	(2,2,-2)
45.59	1.9898	2.0	(1,1,-4)
45.76	1.9827	6.3	(2,1,4)

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Energy Properties

Formation Energy/atom

-2.10130

eV/atom

Energy/atom

-6.46099

eV/atom

Energy above Hull

0.1161

eV/atom

Uncorrected Energy

-5.8739

eV/atom

Volume/atom

8.98

Å³

c/a Ratio

1.6754

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0034

μB

Mag. Ordering

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 · 0.467

Element Family

Metalloid-Nonmetal

Solute Fraction

0.533

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9908

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2378

J/mol·K

Ω Parameter

0.8548

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.156%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1625

smaller = more stable mixing

VEC

3.067

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.797

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9019

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.436

Family

O-rich Multi-Component

Matrix Element

O · 0.467

Related Tasks

Related computation task IDs (2)

aaabvkoj aaacycii

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-770924

Reference Citation

The crystal structure and related material properties of Li6Cr2O7 were obtained from the Materials Project database (MP-ID: mp-770924, 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_Li6Cr2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.75063224
_cell_length_b   5.75063224
_cell_length_c   9.63468705
_cell_angle_alpha   80.61803617
_cell_angle_beta   80.61803617
_cell_angle_gamma   59.45328407
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li6Cr2O7
_chemical_formula_sum   'Li12 Cr4 O14'
_cell_volume   269.51963699
_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  0.52855800  0.33012300  0.11487800  1.0
  Li  Li1  1  0.07800500  0.78863100  0.10002500  1.0
  Li  Li2  1  0.33012300  0.52855800  0.61487800  1.0
  Li  Li3  1  0.78863100  0.07800500  0.60002500  1.0
  Li  Li4  1  0.66876800  0.92199600  0.38438700  1.0
  Li  Li5  1  0.92199600  0.66876800  0.88438700  1.0
  Li  Li6  1  0.07800400  0.33123200  0.11561300  1.0
  Li  Li7  1  0.33123200  0.07800400  0.61561300  1.0
  Li  Li8  1  0.21136900  0.92199500  0.39997500  1.0
  Li  Li9  1  0.66987700  0.47144200  0.38512200  1.0
  Li  Li10  1  0.92199500  0.21136900  0.89997500  1.0
  Li  Li11  1  0.47144200  0.66987700  0.88512200  1.0
  Cr  Cr12  1  0.19226100  0.43918600  0.36927600  1.0
  Cr  Cr13  1  0.43918600  0.19226100  0.86927600  1.0
  Cr  Cr14  1  0.56081400  0.80773900  0.13072400  1.0
  Cr  Cr15  1  0.80773900  0.56081400  0.63072400  1.0
  O  O16  1  0.48943300  0.26393200  0.47143900  1.0
  O  O17  1  0.26393200  0.48943300  0.97143900  1.0
  O  O18  1  0.72841200  0.99811100  0.00224200  1.0
  O  O19  1  0.87274400  0.63500100  0.25090100  1.0
  O  O20  1  0.36499900  0.12725600  0.24909900  1.0
  O  O21  1  0.99811100  0.72841200  0.50224200  1.0
  O  O22  1  0.00188900  0.27158800  0.49775800  1.0
  O  O23  1  0.63500100  0.87274400  0.75090100  1.0
  O  O24  1  0.12725600  0.36499900  0.74909900  1.0
  O  O25  1  0.27158800  0.00188900  0.99775800  1.0
  O  O26  1  0.73606800  0.51056700  0.02856100  1.0
  O  O27  1  0.34808600  0.65191400  0.25000000  1.0
  O  O28  1  0.51056700  0.73606800  0.52856100  1.0
  O  O29  1  0.65191400  0.34808600  0.75000000  1.0

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