LiFe3P3O13

高熵材料 HEA

MP-ID: mp-1013899 · Space group: P2_1/m (#11)

Materials Project API

Basic Information

Formula

LiFe3P3O13

MP-ID

mp-1013899

Elements

Sites

Density

3.1668

g/cm³

Volume

498.56

Å³

Cell a

6.3579

Cell b

7.5700

Cell c

10.5012

α Angle

80.55

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/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
8.54	10.3587	21.7	(0,0,1)
11.85	7.4673	1.2	(0,1,0)
13.43	6.5925	31.9	(0,1,1)
15.73	5.6345	5.6	(0,1,-1)
16.36	5.4187	68.1	(1,0,1)
17.12	5.1794	28.6	(0,0,2)
18.33	4.8409	28.1	(1,1,0)
19.18	4.6263	100.0	(0,1,2)
19.40	4.5764	10.0	(1,1,1)
21.07	4.2169	10.9	(1,1,-1)
22.44	3.9621	30.4	(0,1,-2)
23.79	3.7408	15.0	(1,1,2)
23.83	3.7336	40.7	(0,2,0)
23.97	3.7122	16.7	(0,2,1)
25.80	3.4529	18.2	(0,0,3)
26.51	3.3626	3.0	(1,1,-2)
26.60	3.3506	6.9	(0,1,3)
26.68	3.3418	67.7	(0,2,-1)
27.71	3.2195	4.5	(1,2,0)
27.83	3.2058	1.9	(1,2,1)
28.07	3.1790	54.7	(2,0,0)
29.39	3.0391	24.8	(2,0,1)
29.44	3.0343	28.8	(1,0,3)
30.15	2.9642	2.8	(1,1,3)

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Energy Properties

Formation Energy/atom

-2.25884

eV/atom

Energy/atom

-7.65329

eV/atom

Energy above Hull

0.0607

eV/atom

Uncorrected Energy

-6.8683

eV/atom

Volume/atom

12.46

Å³

c/a Ratio

1.6517

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

29.7058

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.059580

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.650

Element Family

Metalloid-Nonmetal

Solute Fraction

0.350

Interstitial Fraction

0.150

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9989

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.3051

J/mol·K

Ω Parameter

0.4967

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.934%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7881

smaller = more stable mixing

VEC

4.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.313

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7206

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacfscr aaadzucz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1013899

Reference Citation

The crystal structure and related material properties of LiFe3P3O13 were obtained from the Materials Project database (MP-ID: mp-1013899, 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_LiFe3P3O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.35790000
_cell_length_b   7.56996000
_cell_length_c   10.50118635
_cell_angle_alpha   80.55148054
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiFe3P3O13
_chemical_formula_sum   'Li2 Fe6 P6 O26'
_cell_volume   498.55543544
_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  0.75000000  0.37908200  0.13546800  1.0
  Li  Li1  1  0.25000000  0.62091800  0.86453200  1.0
  Fe  Fe2  1  0.25000000  0.63836600  0.19650100  1.0
  Fe  Fe3  1  0.75000000  0.36163400  0.80349900  1.0
  Fe  Fe4  1  0.25000000  0.22061500  0.44479000  1.0
  Fe  Fe5  1  0.50000000  0.00000000  0.00000000  1.0
  Fe  Fe6  1  0.75000000  0.77938500  0.55521000  1.0
  Fe  Fe7  1  0.00000000  0.00000000  0.00000000  1.0
  P  P8  1  0.25000000  0.78129400  0.48283300  1.0
  P  P9  1  0.75000000  0.21870600  0.51716700  1.0
  P  P10  1  0.25000000  0.26817000  0.76675700  1.0
  P  P11  1  0.75000000  0.73183000  0.23324300  1.0
  P  P12  1  0.75000000  0.69413700  0.87975800  1.0
  P  P13  1  0.25000000  0.30586300  0.12024200  1.0
  O  O14  1  0.75000000  0.65094600  0.73933700  1.0
  O  O15  1  0.55473600  0.25929200  0.43068600  1.0
  O  O16  1  0.25000000  0.21781900  0.63181800  1.0
  O  O17  1  0.54586400  0.79517100  0.90363200  1.0
  O  O18  1  0.75000000  0.34375600  0.61883100  1.0
  O  O19  1  0.75000000  0.12472900  0.91029700  1.0
  O  O20  1  0.25000000  0.65624400  0.38116900  1.0
  O  O21  1  0.04586400  0.20482900  0.09636800  1.0
  O  O22  1  0.25000000  0.97910000  0.41499000  1.0
  O  O23  1  0.75000000  0.02090000  0.58501000  1.0
  O  O24  1  0.06002100  0.38344500  0.79329900  1.0
  O  O25  1  0.25000000  0.87527100  0.08970300  1.0
  O  O26  1  0.56002100  0.61655500  0.20670100  1.0
  O  O27  1  0.75000000  0.50120800  0.95772100  1.0
  O  O28  1  0.75000000  0.78218100  0.36818200  1.0
  O  O29  1  0.45413600  0.20482900  0.09636800  1.0
  O  O30  1  0.94526400  0.25929200  0.43068600  1.0
  O  O31  1  0.44526400  0.74070800  0.56931400  1.0
  O  O32  1  0.43997900  0.38344500  0.79329900  1.0
  O  O33  1  0.25000000  0.34905400  0.26066300  1.0
  O  O34  1  0.75000000  0.90822400  0.12876100  1.0
  O  O35  1  0.25000000  0.09177600  0.87123900  1.0
  O  O36  1  0.93997900  0.61655500  0.20670100  1.0
  O  O37  1  0.95413600  0.79517100  0.90363200  1.0
  O  O38  1  0.05473600  0.74070800  0.56931400  1.0
  O  O39  1  0.25000000  0.49879200  0.04227900  1.0

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