Li2Fe(PS3)2

高熵材料 HEA

MP-ID: mp-867714 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Li2Fe(PS3)2

MP-ID

mp-867714

Elements

Sites

Density

2.5656

g/cm³

Volume

209.74

Å³

Cell a

6.0243

Cell b

6.0243

Cell c

6.6752

α Angle

89.85

β Angle

89.85

γ Angle

120.03

Space Group

Point Group

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
13.26	6.6751	81.7	(0,0,0,1)
16.99	5.2179	17.4	(1,-1,0,0)
17.00	5.2158	25.5	(1,0,-1,0)
21.57	4.1192	10.6	(1,0,-1,1)
21.62	4.1109	14.3	(1,-1,0,1)
21.67	4.1007	11.6	(1,0,-1,-1)
26.71	3.3375	35.8	(0,0,0,2)
29.66	3.0122	2.0	(2,-1,-1,0)
29.67	3.0109	1.0	(1,1,-2,0)
31.76	2.8172	10.3	(1,0,-1,2)
31.83	2.8116	8.8	(1,-1,0,2)
31.90	2.8054	9.4	(1,0,-1,-2)
32.56	2.7502	6.1	(1,1,-2,1)
32.58	2.7483	100.0	(2,-1,-1,1)
32.65	2.7428	12.2	(2,-1,-1,-1)
32.69	2.7392	49.9	(1,1,-2,-1)
34.39	2.6079	2.3	(2,0,-2,0)
36.95	2.4329	2.8	(2,0,-2,1)
36.99	2.4299	2.3	(2,-2,0,1)
37.07	2.4253	3.2	(2,0,-2,-1)
40.23	2.2416	5.3	(1,1,-2,2)
40.28	2.2391	21.1	(2,-1,-1,2)
40.39	2.2332	10.5	(2,-1,-1,-2)
40.45	2.2297	10.1	(1,1,-2,-2)

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Energy Properties

Formation Energy/atom

-0.84111

eV/atom

Energy/atom

-5.19958

eV/atom

Energy above Hull

0.0688

eV/atom

Uncorrected Energy

-4.9252

eV/atom

Volume/atom

19.07

Å³

c/a Ratio

1.1080

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.019070

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.545

Element Family

Metalloid-Nonmetal

Solute Fraction

0.455

Interstitial Fraction

0.182

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1685

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.7151

J/mol·K

Ω Parameter

0.0617

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.065%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5995

smaller = more stable mixing

VEC

5.091

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-81.315

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8429

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzfok aaaeabul

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-867714

Reference Citation

The crystal structure and related material properties of Li2Fe(PS3)2 were obtained from the Materials Project database (MP-ID: mp-867714, 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_Li2Fe(PS3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.02431262
_cell_length_b   6.02431262
_cell_length_c   6.67518005
_cell_angle_alpha   89.84717604
_cell_angle_beta   89.84717604
_cell_angle_gamma   120.02576905
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Fe(PS3)2
_chemical_formula_sum   'Li2 Fe1 P2 S6'
_cell_volume   209.74402733
_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  0.66414400  0.33585600  0.00000000  1.0
  Li  Li1  1  0.66455200  0.33544800  0.50000000  1.0
  Fe  Fe2  1  0.33778500  0.66221500  0.00000000  1.0
  P  P3  1  0.99605100  0.00198700  0.16657700  1.0
  P  P4  1  0.99801300  0.00394900  0.83342300  1.0
  S  S5  1  0.65727400  0.67863500  0.23989600  1.0
  S  S6  1  0.32136500  0.34272600  0.76010400  1.0
  S  S7  1  0.00811200  0.33760700  0.23684000  1.0
  S  S8  1  0.66239300  0.99188800  0.76316000  1.0
  S  S9  1  0.00737700  0.67773100  0.75942500  1.0
  S  S10  1  0.32226900  0.99262300  0.24057500  1.0

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