Li3MnP2O9

高熵材料 HEA

MP-ID: mp-867845 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li3MnP2O9

MP-ID

mp-867845

Elements

Sites

Density

2.6898

g/cm³

Volume

347.82

Å³

Cell a

6.8660

Cell b

7.1211

Cell c

7.8994

α Angle

89.55

β Angle

115.68

γ Angle

92.19

Space Group

Point Group

Crystal System

Triclinic

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
12.43	7.1191	84.9	(0,0,1)
12.44	7.1156	100.0	(0,1,0)
14.32	6.1834	1.4	(1,0,0)
14.34	6.1782	3.2	(1,0,-1)
17.54	5.0570	33.4	(0,1,-1)
17.71	5.0088	32.3	(0,1,1)
18.64	4.7592	42.1	(1,-1,0)
18.73	4.7365	20.4	(1,-1,-1)
19.31	4.5968	21.5	(1,1,-1)
19.38	4.5807	11.6	(1,1,0)
22.77	3.9052	1.1	(1,0,1)
22.79	3.9012	1.7	(1,0,-2)
25.02	3.5595	4.4	(0,0,2)
25.03	3.5578	6.0	(0,2,0)
25.69	3.4671	11.4	(1,-1,1)
25.89	3.4409	20.6	(1,-1,-2)
25.97	3.4305	7.8	(2,0,-1)
26.20	3.4010	13.5	(1,1,-2)
26.36	3.3815	21.0	(1,1,1)
27.92	3.1957	43.5	(0,1,-2)
27.93	3.1948	7.3	(0,2,-1)
28.14	3.1713	10.6	(0,1,2)
28.15	3.1704	43.8	(0,2,1)
28.45	3.1373	19.1	(2,-1,-1)

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Energy Properties

Formation Energy/atom

-2.40307

eV/atom

Energy/atom

-7.08650

eV/atom

Energy above Hull

0.0522

eV/atom

Uncorrected Energy

-6.5631

eV/atom

Volume/atom

11.59

Å³

c/a Ratio

1.1505

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.9996

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.011500

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.133

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0776

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9589

J/mol·K

Ω Parameter

0.1714

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.577%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0203

smaller = more stable mixing

VEC

3.733

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.970

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7773

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzfgy aaaeamew

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-867845

Reference Citation

The crystal structure and related material properties of Li3MnP2O9 were obtained from the Materials Project database (MP-ID: mp-867845, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Li3MnP2O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.86595100
_cell_length_b   7.12109644
_cell_length_c   7.89938362
_cell_angle_alpha   89.54649962
_cell_angle_beta   115.67569735
_cell_angle_gamma   92.18940951
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3MnP2O9
_chemical_formula_sum   'Li6 Mn2 P4 O18'
_cell_volume   347.81969123
_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  0.14262400  0.23881900  0.20749500  1.0
  Li  Li1  1  0.38480500  0.30065800  0.72880700  1.0
  Li  Li2  1  0.60119000  0.69755400  0.26770200  1.0
  Li  Li3  1  0.91271000  0.76570000  0.79232800  1.0
  Li  Li4  1  0.00052900  0.49986100  0.50511500  1.0
  Li  Li5  1  0.76038100  0.99540700  0.00060000  1.0
  Mn  Mn6  1  0.49634700  0.00173400  0.49753700  1.0
  Mn  Mn7  1  0.00046900  0.99802300  0.50499200  1.0
  P  P8  1  0.10942200  0.71044400  0.25071800  1.0
  P  P9  1  0.38660200  0.76032600  0.79449400  1.0
  P  P10  1  0.61848400  0.23871300  0.20488300  1.0
  P  P11  1  0.87738200  0.28930000  0.74995400  1.0
  O  O12  1  0.00917000  0.22884400  0.63697300  1.0
  O  O13  1  0.17635500  0.87578500  0.74154500  1.0
  O  O14  1  0.99487600  0.80229900  0.05899300  1.0
  O  O15  1  0.32349700  0.56715900  0.70092200  1.0
  O  O16  1  0.51491000  0.23806500  0.99149300  1.0
  O  O17  1  0.11075800  0.49709600  0.25368200  1.0
  O  O18  1  0.23776900  0.09879100  0.47404300  1.0
  O  O19  1  0.54708400  0.87449100  0.73013100  1.0
  O  O20  1  0.35410200  0.78146900  0.34239400  1.0
  O  O21  1  0.62999900  0.22755500  0.63955500  1.0
  O  O22  1  0.45031300  0.14315900  0.26821600  1.0
  O  O23  1  0.75586500  0.90084600  0.52497000  1.0
  O  O24  1  0.89294100  0.50215300  0.74514900  1.0
  O  O25  1  0.51206400  0.76362800  0.00777500  1.0
  O  O26  1  0.68607800  0.43284200  0.29859700  1.0
  O  O27  1  0.95762100  0.19479000  0.94105900  1.0
  O  O28  1  0.82101100  0.11104700  0.26256500  1.0
  O  O29  1  0.99283500  0.76343800  0.37731600  1.0

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