LiMn3P3O13

高熵材料 HEA

MP-ID: mp-1013917 · Space group: P2_1/m (#11)

Materials Project API

Basic Information

Formula

LiMn3P3O13

MP-ID

mp-1013917

Elements

Sites

Density

3.2202

g/cm³

Volume

487.47

Å³

Cell a

6.2213

Cell b

7.5093

Cell c

10.5757

α Angle

80.63

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
8.47	10.4345	28.0	(0,0,1)
13.48	6.5670	43.3	(0,1,1)
15.76	5.6241	8.1	(0,1,-1)
16.59	5.3436	81.8	(1,0,1)
16.99	5.2173	30.2	(0,0,2)
18.62	4.7644	32.1	(1,1,0)
19.14	4.6360	100.0	(0,1,2)
19.66	4.5164	12.6	(1,1,1)
21.30	4.1720	13.7	(1,1,-1)
22.38	3.9721	39.4	(0,1,-2)
23.94	3.7174	16.7	(1,1,2)
24.02	3.7045	47.1	(0,2,0)
24.15	3.6854	22.0	(0,2,1)
25.61	3.4782	26.1	(0,0,3)
26.48	3.3665	4.7	(0,1,3)
26.63	3.3479	3.4	(1,1,-2)
26.82	3.3245	73.6	(0,2,-1)
28.03	3.1830	1.9	(1,2,0)
28.70	3.1106	60.2	(2,0,0)
29.42	3.0359	32.4	(1,0,3)
29.98	2.9810	26.4	(2,0,1)
30.11	2.9680	63.3	(0,1,-3)
30.19	2.9608	1.2	(1,1,3)
30.79	2.9039	4.3	(1,2,2)

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Energy Properties

Formation Energy/atom

-2.39553

eV/atom

Energy/atom

-7.89377

eV/atom

Energy above Hull

0.0219

eV/atom

Uncorrected Energy

-7.1970

eV/atom

Volume/atom

12.19

Å³

c/a Ratio

1.6999

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

21.9973

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.045130

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

0.3669

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.125%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8485

smaller = more stable mixing

VEC

4.450

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.555

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7206

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaacfsby aaadruso aaadztoo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1013917

Reference Citation

The crystal structure and related material properties of LiMn3P3O13 were obtained from the Materials Project database (MP-ID: mp-1013917, 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_LiMn3P3O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.22127100
_cell_length_b   7.50928300
_cell_length_c   10.57570101
_cell_angle_alpha   80.62680007
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMn3P3O13
_chemical_formula_sum   'Li2 Mn6 P6 O26'
_cell_volume   487.47145901
_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  0.36648200  0.13042100  1.0
  Li  Li1  1  0.25000000  0.63351800  0.86957900  1.0
  Mn  Mn2  1  0.25000000  0.63458200  0.19794000  1.0
  Mn  Mn3  1  0.75000000  0.36541800  0.80206000  1.0
  Mn  Mn4  1  0.25000000  0.23548700  0.45060200  1.0
  Mn  Mn5  1  0.50000000  0.00000000  0.00000000  1.0
  Mn  Mn6  1  0.75000000  0.76451300  0.54939800  1.0
  Mn  Mn7  1  0.00000000  0.00000000  0.00000000  1.0
  P  P8  1  0.25000000  0.79006800  0.47251800  1.0
  P  P9  1  0.75000000  0.20993200  0.52748200  1.0
  P  P10  1  0.25000000  0.27054900  0.76971600  1.0
  P  P11  1  0.75000000  0.72945100  0.23028400  1.0
  P  P12  1  0.75000000  0.69416800  0.87637600  1.0
  P  P13  1  0.25000000  0.30583200  0.12362400  1.0
  O  O14  1  0.75000000  0.64589800  0.73805100  1.0
  O  O15  1  0.55464500  0.26157300  0.43737000  1.0
  O  O16  1  0.25000000  0.21926800  0.63712900  1.0
  O  O17  1  0.54190300  0.79378600  0.90164000  1.0
  O  O18  1  0.75000000  0.34031500  0.62872500  1.0
  O  O19  1  0.75000000  0.12945700  0.90711200  1.0
  O  O20  1  0.25000000  0.65968500  0.37127500  1.0
  O  O21  1  0.04190300  0.20621400  0.09836000  1.0
  O  O22  1  0.25000000  0.98472100  0.40506400  1.0
  O  O23  1  0.75000000  0.01527900  0.59493600  1.0
  O  O24  1  0.05843700  0.38920800  0.80015700  1.0
  O  O25  1  0.25000000  0.87054300  0.09288800  1.0
  O  O26  1  0.55843700  0.61079200  0.19984300  1.0
  O  O27  1  0.75000000  0.49643000  0.95239000  1.0
  O  O28  1  0.75000000  0.78073200  0.36287100  1.0
  O  O29  1  0.45809700  0.20621400  0.09836000  1.0
  O  O30  1  0.94535500  0.26157300  0.43737000  1.0
  O  O31  1  0.44535500  0.73842700  0.56263000  1.0
  O  O32  1  0.44156300  0.38920800  0.80015700  1.0
  O  O33  1  0.25000000  0.35410200  0.26194900  1.0
  O  O34  1  0.75000000  0.90621300  0.12790100  1.0
  O  O35  1  0.25000000  0.09378700  0.87209900  1.0
  O  O36  1  0.94156300  0.61079200  0.19984300  1.0
  O  O37  1  0.95809700  0.79378600  0.90164000  1.0
  O  O38  1  0.05464500  0.73842700  0.56263000  1.0
  O  O39  1  0.25000000  0.50357000  0.04761000  1.0

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