Sr2LiFe2N3

高熵材料 HEA

MP-ID: mp-8923 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

Sr2LiFe2N3

MP-ID

mp-8923

Elements

Sites

Density

4.6299

g/cm³

Volume

240.94

Å³

Cell a

6.5093

Cell b

6.5093

Cell c

6.5509

α Angle

88.90

β Angle

88.90

γ Angle

119.70

Space Group

C2/c

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

Yes

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
15.68	5.6513	5.9	(1,0,-1,0)
20.42	4.3495	6.0	(1,0,-1,1)
20.81	4.2679	4.9	(1,-1,0,1)
21.11	4.2094	45.4	(1,0,-1,-1)
27.25	3.2731	19.1	(0,0,0,2)
27.30	3.2672	60.0	(1,1,-2,0)
27.41	3.2540	7.5	(2,-1,-1,0)
30.44	2.9362	78.7	(2,-1,-1,1)
30.92	2.8920	100.0	(2,-1,-1,-1)
31.12	2.8738	70.4	(1,0,-1,2)
31.67	2.8256	27.1	(2,0,-2,0)
32.05	2.7926	93.7	(1,0,-1,-2)
34.14	2.6261	9.0	(2,0,-2,1)
34.70	2.5855	54.8	(2,-2,0,1)
35.00	2.5636	30.7	(2,0,-2,-1)
38.64	2.3299	1.0	(2,-1,-1,2)
39.72	2.2693	27.6	(1,1,-2,-2)
41.52	2.1747	22.2	(2,0,-2,2)
42.47	2.1286	5.5	(3,-2,-1,0)
42.97	2.1047	4.7	(2,0,-2,-2)
43.99	2.0586	4.8	(1,0,-1,3)
44.05	2.0556	34.9	(2,1,-3,1)
44.35	2.0425	35.5	(3,-1,-2,1)
44.53	2.0345	8.8	(1,-1,0,3)

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Energy Properties

Formation Energy/atom

-0.66451

eV/atom

Energy/atom

-6.57059

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-6.4352

eV/atom

Volume/atom

15.06

Å³

c/a Ratio

1.0064

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.0039

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.024920

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

N · 0.375

Element Family

Metalloid-Nonmetal

Solute Fraction

0.625

Interstitial Fraction

0.375

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3209

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.9819

J/mol·K

Ω Parameter

0.2373

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.261%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9037

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-36.817

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9528

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaacaofu aaadtbln aaadxbvd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-8923

Reference Citation

The crystal structure and related material properties of Sr2LiFe2N3 were obtained from the Materials Project database (MP-ID: mp-8923, 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_Sr2LiFe2N3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.50931312
_cell_length_b   6.50931312
_cell_length_c   6.55091168
_cell_angle_alpha   88.89951328
_cell_angle_beta   88.89951328
_cell_angle_gamma   119.69714211
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2LiFe2N3
_chemical_formula_sum   'Sr4 Li2 Fe4 N6'
_cell_volume   240.93633032
_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
  Sr  Sr0  1  0.82270900  0.68195900  0.90068500  1.0
  Sr  Sr1  1  0.31804100  0.17729100  0.59931500  1.0
  Sr  Sr2  1  0.17729100  0.31804100  0.09931500  1.0
  Sr  Sr3  1  0.68195900  0.82270900  0.40068500  1.0
  Li  Li4  1  0.80722400  0.19277600  0.75000000  1.0
  Li  Li5  1  0.19277600  0.80722400  0.25000000  1.0
  Fe  Fe6  1  0.57134100  0.16439400  0.10311200  1.0
  Fe  Fe7  1  0.42865900  0.83560600  0.89688800  1.0
  Fe  Fe8  1  0.83560600  0.42865900  0.39688800  1.0
  Fe  Fe9  1  0.16439400  0.57134100  0.60311200  1.0
  N  N10  1  0.41038900  0.58961100  0.75000000  1.0
  N  N11  1  0.58961100  0.41038900  0.25000000  1.0
  N  N12  1  0.99984400  0.71908200  0.51590300  1.0
  N  N13  1  0.71908200  0.99984400  0.01590300  1.0
  N  N14  1  0.00015600  0.28091800  0.48409700  1.0
  N  N15  1  0.28091800  0.00015600  0.98409700  1.0

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