Li2FeO3

高熵材料 HEA 传统材料 TRA

MP-ID: mp-887724 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Li2FeO3

MP-ID

mp-887724

Elements

Sites

Density

3.8565

g/cm³

Volume

202.76

Å³

Cell a

5.1539

Cell b

8.3204

Cell c

5.1497

α Angle

90.00

β Angle

113.34

γ Angle

90.00

Space Group

C2/m

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
18.77	4.7283	100.0	(0,0,1)
21.36	4.1602	23.6	(0,2,0)
21.60	4.1134	31.3	(1,1,0)
23.27	3.8231	12.6	(1,1,-1)
23.27	3.8231	12.6	(1,-1,-1)
28.58	3.1234	9.0	(0,2,-1)
28.58	3.1234	9.0	(0,2,1)
33.44	2.6798	3.6	(1,-1,1)
33.44	2.6798	3.6	(1,1,1)
35.05	2.5605	20.5	(2,0,-1)
36.75	2.4457	2.6	(1,1,-2)
36.75	2.4457	2.6	(1,-1,-2)
37.59	2.3928	10.0	(1,-3,0)
37.59	2.3928	10.0	(1,3,0)
38.03	2.3661	2.2	(2,0,0)
38.06	2.3641	2.0	(0,0,2)
38.62	2.3314	1.9	(1,3,-1)
38.62	2.3314	1.9	(1,-3,-1)
41.41	2.1806	2.2	(2,2,-1)
41.41	2.1806	2.2	(2,-2,-1)
41.98	2.1522	43.7	(2,0,-2)
44.03	2.0567	3.2	(2,2,0)
44.06	2.0554	1.8	(0,2,-2)
44.06	2.0554	1.8	(0,2,2)

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Energy Properties

Formation Energy/atom

-1.87445

eV/atom

Energy/atom

-6.39640

eV/atom

Energy above Hull

0.0035

eV/atom

Uncorrected Energy

-8.0956

eV/atom

Volume/atom

8.45

Å³

c/a Ratio

0.9992

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

16.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.078910

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

1.8181

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.861%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1246

smaller = more stable mixing

VEC

3.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

2.222

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaagbcpw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-887724

Reference Citation

The crystal structure and related material properties of Li2FeO3 were obtained from the Materials Project database (MP-ID: mp-887724, 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_Li2FeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15388153
_cell_length_b   8.32042664
_cell_length_c   5.14971479
_cell_angle_alpha   90.00003484
_cell_angle_beta   113.34068882
_cell_angle_gamma   89.99999476
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2FeO3
_chemical_formula_sum   'Li8 Fe4 O12'
_cell_volume   202.76082813
_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  0.74999755  0.25004914  0.00000174  1.0
  Li  Li1  1  0.25000357  0.74997439  -0.00000252  1.0
  Li  Li2  1  0.25000317  0.24979083  0.49999692  1.0
  Li  Li3  1  0.75000870  0.75020910  0.49999559  1.0
  Li  Li4  1  0.24999963  0.08681238  0.00000070  1.0
  Li  Li5  1  0.74999768  0.58680705  -0.00000203  1.0
  Li  Li6  1  0.24999758  0.41317691  -0.00000058  1.0
  Li  Li7  1  0.74999990  0.91320171  -0.00000036  1.0
  Fe  Fe8  1  0.25001211  0.92134224  0.49999538  1.0
  Fe  Fe9  1  0.25001305  0.57861606  0.49999571  1.0
  Fe  Fe10  1  0.75001176  0.42137311  0.49999708  1.0
  Fe  Fe11  1  0.75001191  0.07868083  0.49999883  1.0
  O  O12  1  0.96182224  0.24999431  0.73011569  1.0
  O  O13  1  0.46176644  0.74999542  0.73006873  1.0
  O  O14  1  0.53817644  0.24999428  0.26989457  1.0
  O  O15  1  0.03823261  0.74999502  0.26993898  1.0
  O  O16  1  0.48694353  0.07090125  0.73073784  1.0
  O  O17  1  -0.01304062  0.57088977  0.73073210  1.0
  O  O18  1  0.01304272  0.07090272  0.26926417  1.0
  O  O19  1  0.51302736  0.57089218  0.26926844  1.0
  O  O20  1  0.01302222  0.42906974  0.26925988  1.0
  O  O21  1  0.51304440  0.92912746  0.26927307  1.0
  O  O22  1  0.48696393  0.42907176  0.73074100  1.0
  O  O23  1  -0.01305887  0.92913033  0.73072605  1.0

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