Li2Cr3(CO3)6

High-Entropy Materials HEA

MP-ID: mp-757965 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li2Cr3(CO3)6

MP-ID

mp-757965

Elements

Sites

Density

2.8223

g/cm³

Volume

311.79

Å³

Cell a

4.7241

Cell b

6.0305

Cell c

12.1538

α Angle

100.99

β Angle

90.07

γ Angle

112.99

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
16.48	5.3795	100.0	(0,1,-1)
22.42	3.9661	2.9	(1,0,1)
22.42	3.9660	2.8	(1,-1,-1)
22.43	3.9631	2.8	(0,0,3)
24.39	3.6502	38.1	(1,0,-2)
24.39	3.6499	38.0	(0,1,2)
24.42	3.6452	38.0	(1,-1,2)
33.31	2.6898	9.0	(0,2,-2)
35.40	2.5353	22.8	(0,2,1)
35.41	2.5348	23.1	(1,1,-3)
35.46	2.5314	23.0	(1,-2,3)
38.10	2.3621	2.7	(1,-1,-4)
38.10	2.3620	2.7	(2,-1,0)
38.12	2.3607	2.7	(1,0,4)
41.76	2.1632	18.7	(1,1,3)
41.77	2.1623	18.6	(1,0,-5)
41.79	2.1617	18.8	(2,-2,1)
44.64	2.0299	2.9	(2,-1,-3)
44.66	2.0290	3.0	(0,1,5)
44.68	2.0281	2.9	(2,-1,3)
45.11	2.0099	4.9	(1,2,-1)
45.15	2.0082	5.0	(1,-3,1)
45.17	2.0072	5.1	(0,2,-5)
49.97	1.8251	4.9	(2,0,-4)

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Energy Properties

Formation Energy/atom

-1.97113

eV/atom

Energy/atom

-8.08238

eV/atom

Energy above Hull

0.0502

eV/atom

Uncorrected Energy

-7.4492

eV/atom

Volume/atom

10.75

Å³

c/a Ratio

2.5727

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.9998

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.025660

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.621

Element Family

Metalloid-Nonmetal

Solute Fraction

0.379

Interstitial Fraction

0.207

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0411

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6558

J/mol·K

Ω Parameter

0.7097

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.609%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7872

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.193

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7510

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabywqi aaadzcnk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-757965

Reference Citation

The crystal structure and related material properties of Li2Cr3(CO3)6 were obtained from the Materials Project database (MP-ID: mp-757965, 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_Li2Cr3(CO3)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.72407900
_cell_length_b   6.03049734
_cell_length_c   12.15376031
_cell_angle_alpha   100.98685376
_cell_angle_beta   90.06771540
_cell_angle_gamma   112.99377596
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Cr3(CO3)6
_chemical_formula_sum   'Li2 Cr3 C6 O18'
_cell_volume   311.79323063
_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  0.42337700  0.84900700  0.26876900  1.0
  Li  Li1  1  0.57662300  0.15099300  0.73123100  1.0
  Cr  Cr2  1  0.16587000  0.32910500  0.33543100  1.0
  Cr  Cr3  1  0.50000000  0.00000000  0.00000000  1.0
  Cr  Cr4  1  0.83413000  0.67089500  0.66456900  1.0
  C  C5  1  0.96038000  0.92405800  0.13533300  1.0
  C  C6  1  0.28841600  0.58256200  0.80063400  1.0
  C  C7  1  0.03962000  0.07594200  0.86466700  1.0
  C  C8  1  0.63245800  0.25573100  0.46840300  1.0
  C  C9  1  0.36754200  0.74426900  0.53159700  1.0
  C  C10  1  0.71158400  0.41743800  0.19936600  1.0
  O  O11  1  0.54685300  0.55803900  0.78517200  1.0
  O  O12  1  0.45314700  0.44196100  0.21482800  1.0
  O  O13  1  0.23384700  0.15826800  0.95086900  1.0
  O  O14  1  0.11526500  0.99056100  0.76704400  1.0
  O  O15  1  0.88473500  0.00943900  0.23295600  1.0
  O  O16  1  0.24014800  0.68456600  0.89672900  1.0
  O  O17  1  0.76615300  0.84173200  0.04913100  1.0
  O  O18  1  0.07039200  0.48934200  0.71961800  1.0
  O  O19  1  0.89800700  0.24561500  0.45872300  1.0
  O  O20  1  0.77050600  0.08707900  0.87046200  1.0
  O  O21  1  0.57201800  0.83877300  0.61814900  1.0
  O  O22  1  0.92960800  0.51065800  0.28038200  1.0
  O  O23  1  0.43756400  0.65454400  0.43549500  1.0
  O  O24  1  0.75985200  0.31543400  0.10327100  1.0
  O  O25  1  0.56243600  0.34545600  0.56450500  1.0
  O  O26  1  0.42798200  0.16122700  0.38185100  1.0
  O  O27  1  0.22949400  0.91292100  0.12953800  1.0
  O  O28  1  0.10199300  0.75438500  0.54127700  1.0

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