Li3Cr3FeO8

高熵材料 HEA

MP-ID: mp-863330 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Li3Cr3FeO8

MP-ID

mp-863330

Elements

Sites

Density

4.0868

g/cm³

Volume

146.54

Å³

Cell a

5.9519

Cell b

5.9519

Cell c

5.9519

α Angle

59.25

β Angle

59.25

γ Angle

59.25

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 22)

2θ	d (Å)	I	hkl
18.15	4.8872	100.0	(1,1,1)
18.43	4.8134	2.0	(1,0,0)
35.77	2.5103	36.0	(1,1,-1)
36.78	2.4436	3.8	(2,2,2)
37.37	2.4067	9.4	(2,0,0)
43.25	2.0921	67.0	(2,2,0)
47.26	1.9233	10.5	(3,1,1)
56.49	1.6291	1.4	(3,3,3)
56.91	1.6180	14.2	(3,3,1)
62.42	1.4878	17.2	(4,2,2)
63.21	1.4710	17.9	(2,0,-2)
66.36	1.4086	13.0	(3,1,-1)
74.70	1.2708	2.2	(4,4,2)
74.81	1.2692	3.4	(3,-1,-1)
75.43	1.2603	3.5	(4,2,0)
75.79	1.2551	1.6	(2,2,-2)
78.24	1.2218	2.4	(4,4,4)
79.68	1.2033	7.9	(4,0,0)
81.50	1.1810	1.7	(3,3,5)
81.50	1.1810	3.4	(5,3,3)
82.57	1.1685	1.9	(3,3,-1)
89.84	1.0918	2.3	(5,3,1)

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Energy Properties

Formation Energy/atom

-2.16438

eV/atom

Energy/atom

-7.68035

eV/atom

Energy above Hull

0.0752

eV/atom

Uncorrected Energy

-6.7638

eV/atom

Volume/atom

9.77

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

13.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.088710

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)

aaabxfrw aaadxqom

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-863330

Reference Citation

The crystal structure and related material properties of Li3Cr3FeO8 were obtained from the Materials Project database (MP-ID: mp-863330, 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   5.95192989
_cell_length_b   5.95192989
_cell_length_c   5.95192998
_cell_angle_alpha   59.24795779
_cell_angle_beta   59.24795779
_cell_angle_gamma   59.24795857
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Cr3FeO8
_chemical_formula_sum   'Li3 Cr3 Fe1 O8'
_cell_volume   146.53952662
_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  0.50000000  0.00000000  0.00000000  1.0
  Li  Li1  1  0.00000000  0.00000000  0.50000000  1.0
  Li  Li2  1  0.00000000  0.50000000  0.00000000  1.0
  Cr  Cr3  1  0.00000000  0.50000000  0.50000000  1.0
  Cr  Cr4  1  0.50000000  0.50000000  0.00000000  1.0
  Cr  Cr5  1  0.50000000  0.00000000  0.50000000  1.0
  Fe  Fe6  1  0.00000000  0.00000000  0.00000000  1.0
  O  O7  1  0.74115100  0.74115100  0.74115100  1.0
  O  O8  1  0.75704900  0.22885200  0.22885200  1.0
  O  O9  1  0.22885200  0.22885200  0.75704900  1.0
  O  O10  1  0.25884900  0.25884900  0.25884900  1.0
  O  O11  1  0.22885200  0.75704900  0.22885200  1.0
  O  O12  1  0.24295100  0.77114800  0.77114800  1.0
  O  O13  1  0.77114800  0.77114800  0.24295100  1.0
  O  O14  1  0.77114800  0.24295100  0.77114800  1.0

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