Li3Cr3FeO8

高熵材料 HEA

MP-ID: mp-850200 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Li3Cr3FeO8

MP-ID

mp-850200

Elements

Sites

Density

4.0733

g/cm³

Volume

147.02

Å³

Cell a

5.9122

Cell b

5.9122

Cell c

5.9442

α Angle

59.71

β Angle

59.71

γ Angle

60.71

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
18.31	4.8452	100.0	(1,0,0)
18.35	4.8340	28.3	(1,1,1)
18.40	4.8227	48.3	(0,0,1)
35.31	2.5416	6.6	(0,2,1)
35.32	2.5416	6.6	(2,0,1)
35.34	2.5399	3.8	(1,-1,-1)
35.34	2.5399	3.8	(1,-1,1)
35.41	2.5351	6.4	(1,2,2)
35.41	2.5351	6.4	(2,1,2)
35.46	2.5318	6.1	(0,1,2)
35.46	2.5318	6.1	(1,0,2)
35.84	2.5052	5.6	(2,2,1)
35.84	2.5052	6.0	(1,2,0)
35.84	2.5052	6.0	(2,1,0)
35.91	2.5005	5.0	(1,1,-1)
37.11	2.4226	6.0	(0,2,0)
37.11	2.4226	6.0	(2,0,0)
37.20	2.4170	5.7	(2,2,2)
37.29	2.4114	6.0	(0,0,2)
42.92	2.1071	42.5	(0,2,2)
42.92	2.1071	42.5	(2,0,2)
43.74	2.0695	39.8	(2,2,0)
46.92	1.9366	1.8	(1,-2,0)
46.92	1.9366	1.8	(2,-1,0)

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Energy Properties

Formation Energy/atom

-2.17977

eV/atom

Energy/atom

-7.69574

eV/atom

Energy above Hull

0.0598

eV/atom

Uncorrected Energy

-6.7791

eV/atom

Volume/atom

9.80

Å³

c/a Ratio

1.0054

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0078

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.006850

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.533

Element Family

Metalloid-Nonmetal

Solute Fraction

0.467

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1596

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.6407

J/mol·K

Ω Parameter

2.0927

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.273%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0508

smaller = more stable mixing

VEC

4.067

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.117

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8365

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabwwue aaacwvyw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-850200

Reference Citation

The crystal structure and related material properties of Li3Cr3FeO8 were obtained from the Materials Project database (MP-ID: mp-850200, 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_Li3Cr3FeO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.91216587
_cell_length_b   5.91217031
_cell_length_c   5.94421083
_cell_angle_alpha   59.70555621
_cell_angle_beta   59.70560148
_cell_angle_gamma   60.71218453
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Cr3FeO8
_chemical_formula_sum   'Li3 Cr3 Fe1 O8'
_cell_volume   147.02372390
_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  0.99999700  0.00004800  0.49994500  1.0
  Li  Li1  1  0.99999800  0.50003500  0.99999800  1.0
  Li  Li2  1  0.50000100  0.00003800  0.99997400  1.0
  Cr  Cr3  1  0.49994500  0.49989100  0.00024000  1.0
  Cr  Cr4  1  0.00012500  0.49997600  0.49984700  1.0
  Cr  Cr5  1  0.49998800  0.00018700  0.49987500  1.0
  Fe  Fe6  1  0.50008200  0.49989900  0.49990700  1.0
  O  O7  1  0.25508900  0.25508200  0.26340900  1.0
  O  O8  1  0.74490000  0.74489400  0.73666600  1.0
  O  O9  1  0.26953300  0.26947100  0.71512700  1.0
  O  O10  1  0.26724400  0.72038600  0.25842300  1.0
  O  O11  1  0.72034100  0.26729800  0.25839900  1.0
  O  O12  1  0.27957300  0.73271800  0.74161100  1.0
  O  O13  1  0.73266300  0.27961800  0.74164100  1.0
  O  O14  1  0.73051600  0.73045400  0.28493300  1.0

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