LiFeAs

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1018785 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

LiFeAs

MP-ID

mp-1018785

Elements

Sites

Density

5.3762

g/cm³

Volume

85.07

Å³

Cell a

4.3701

Cell b

4.3701

Cell c

5.1435

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 17)

2θ	d (Å)	I	hkl
23.51	3.7846	7.7	(1,0,-1,0)
29.30	3.0483	100.0	(1,0,-1,1)
34.89	2.5717	53.5	(0,0,0,2)
41.32	2.1850	99.0	(2,-1,-1,0)
42.50	2.1271	2.7	(1,0,-1,2)
51.46	1.7759	20.3	(2,0,-2,1)
55.16	1.6652	81.8	(2,-1,-1,2)
59.16	1.5617	13.2	(1,0,-1,3)
68.03	1.3781	17.4	(3,-1,-2,1)
73.67	1.2859	5.5	(0,0,0,4)
74.71	1.2706	6.7	(2,0,-2,3)
75.34	1.2615	15.5	(3,0,-3,0)
85.79	1.1326	22.1	(3,0,-3,2)
88.16	1.1082	20.8	(2,-1,-1,4)
89.16	1.0984	8.8	(3,-1,-2,3)
89.76	1.0925	3.3	(2,2,-4,0)
89.76	1.0925	6.7	(4,-2,-2,0)

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Energy Properties

Formation Energy/atom

0.08783

eV/atom

Energy/atom

-4.92852

eV/atom

Energy above Hull

0.5255

eV/atom

Uncorrected Energy

-4.9285

eV/atom

Volume/atom

14.18

Å³

c/a Ratio

1.1770

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.9140

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.057770

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Li · 0.333

Element Family

Alkali-AlkEarth

Solute Fraction

0.667

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

2.2981

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.842%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5039

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

4.444

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacgaaf aaadykov

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018785

Reference Citation

The crystal structure and related material properties of LiFeAs were obtained from the Materials Project database (MP-ID: mp-1018785, 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_LiFeAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.37005196
_cell_length_b   4.37005196
_cell_length_c   5.14347000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999937
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiFeAs
_chemical_formula_sum   'Li2 Fe2 As2'
_cell_volume   85.06679035
_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  0.33333300  0.66666700  0.75000000  1.0
  Li  Li1  1  0.66666700  0.33333300  0.25000000  1.0
  Fe  Fe2  1  0.00000000  0.00000000  0.25000000  1.0
  Fe  Fe3  1  0.00000000  0.00000000  0.75000000  1.0
  As  As4  1  0.33333300  0.66666700  0.25000000  1.0
  As  As5  1  0.66666700  0.33333300  0.75000000  1.0

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