Li7MnCo3(PO4)6

高熵材料 HEA

MP-ID: mp-887355 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Li7MnCo3(PO4)6

MP-ID

mp-887355

Elements

Sites

Density

2.9545

g/cm³

Volume

477.82

Å³

Cell a

8.6895

Cell b

8.6895

Cell c

8.6895

α Angle

61.33

β Angle

61.33

γ Angle

61.33

Space Group

Point Group

Crystal System

Trigonal

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
12.27	7.2124	1.1	(1,0,0)
14.28	6.2038	29.4	(1,1,0)
20.04	4.4319	27.7	(1,0,-1)
20.45	4.3430	64.6	(2,1,1)
23.74	3.7479	100.0	(2,1,0)
25.37	3.5114	2.6	(2,2,2)
28.78	3.1019	37.3	(2,2,0)
31.12	2.8742	20.6	(2,0,-1)
32.53	2.7522	47.8	(3,2,1)
35.07	2.5587	26.5	(2,-1,-1)
35.32	2.5413	14.5	(3,1,0)
41.59	2.1715	2.3	(4,2,2)
42.69	2.1182	1.1	(2,1,-2)
42.79	2.1132	3.1	(3,1,-1)
43.32	2.0888	2.8	(4,2,1)
43.36	2.0868	1.1	(3,-1,0)
43.36	2.0868	2.2	(3,0,-1)
43.73	2.0699	5.2	(4,3,2)
44.60	2.0317	2.1	(4,3,3)
45.98	1.9738	5.8	(3,-1,2)
45.98	1.9738	2.9	(3,2,-1)
46.57	1.9500	12.3	(4,3,1)
47.87	1.9002	3.4	(4,1,0)
48.20	1.8880	6.2	(2,2,-2)

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Energy Properties

Formation Energy/atom

-2.34772

eV/atom

Energy/atom

-7.10793

eV/atom

Energy above Hull

0.1181

eV/atom

Uncorrected Energy

-6.5453

eV/atom

Volume/atom

11.65

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

11.0009

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.023020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.585

Element Family

Metalloid-Nonmetal

Solute Fraction

0.415

Interstitial Fraction

0.146

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1784

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.7974

J/mol·K

Ω Parameter

0.2342

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.310%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9719

smaller = more stable mixing

VEC

4.073

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.487

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7322

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaadzqwj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-887355

Reference Citation

The crystal structure and related material properties of Li7MnCo3(PO4)6 were obtained from the Materials Project database (MP-ID: mp-887355, 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_Li7MnCo3(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.68949505
_cell_length_b   8.68949505
_cell_length_c   8.68949486
_cell_angle_alpha   61.33094568
_cell_angle_beta   61.33094568
_cell_angle_gamma   61.33094841
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li7MnCo3(PO4)6
_chemical_formula_sum   'Li7 Mn1 Co3 P6 O24'
_cell_volume   477.82463847
_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  0.87528000  0.69280400  0.25319500  1.0
  Li  Li1  1  0.69280400  0.25319500  0.87528000  1.0
  Li  Li2  1  0.72935200  0.14651300  0.32268100  1.0
  Li  Li3  1  0.25319500  0.87528000  0.69280400  1.0
  Li  Li4  1  0.32268100  0.72935200  0.14651300  1.0
  Li  Li5  1  0.51693100  0.51693100  0.51693100  1.0
  Li  Li6  1  0.14651300  0.32268100  0.72935200  1.0
  Mn  Mn7  1  0.14357800  0.14357800  0.14357800  1.0
  Co  Co8  1  0.64963800  0.64963800  0.64963800  1.0
  Co  Co9  1  0.85487500  0.85487500  0.85487500  1.0
  Co  Co10  1  0.35168200  0.35168200  0.35168200  1.0
  P  P11  1  0.95111600  0.24957400  0.54571200  1.0
  P  P12  1  0.46432600  0.04364900  0.74459000  1.0
  P  P13  1  0.24957400  0.54571200  0.95111600  1.0
  P  P14  1  0.74459000  0.46432600  0.04364900  1.0
  P  P15  1  0.54571200  0.95111600  0.24957400  1.0
  P  P16  1  0.04364900  0.74459000  0.46432600  1.0
  O  O17  1  0.12250200  0.28450800  0.52447300  1.0
  O  O18  1  0.92135500  0.09236600  0.73532200  1.0
  O  O19  1  0.76991900  0.42056400  0.56563300  1.0
  O  O20  1  0.52447300  0.12250200  0.28450800  1.0
  O  O21  1  0.62315000  0.00558300  0.80210000  1.0
  O  O22  1  0.27214100  0.07964300  0.89221400  1.0
  O  O23  1  0.28450800  0.52447300  0.12250200  1.0
  O  O24  1  0.97837400  0.20580900  0.38404200  1.0
  O  O25  1  0.46184100  0.21927100  0.56771300  1.0
  O  O26  1  0.09236600  0.73532200  0.92135500  1.0
  O  O27  1  0.42056400  0.56563300  0.76991900  1.0
  O  O28  1  0.20580900  0.38404200  0.97837400  1.0
  O  O29  1  0.80210000  0.62315000  0.00558300  1.0
  O  O30  1  0.56771300  0.46184100  0.21927100  1.0
  O  O31  1  0.89221400  0.27214100  0.07964300  1.0
  O  O32  1  0.56563300  0.76991900  0.42056400  1.0
  O  O33  1  0.00558300  0.80210000  0.62315000  1.0
  O  O34  1  0.70649200  0.48345800  0.87538700  1.0
  O  O35  1  0.73532200  0.92135500  0.09236600  1.0
  O  O36  1  0.38404200  0.97837400  0.20580900  1.0
  O  O37  1  0.48345800  0.87538700  0.70649200  1.0
  O  O38  1  0.21927100  0.56771300  0.46184100  1.0
  O  O39  1  0.87538700  0.70649200  0.48345800  1.0
  O  O40  1  0.07964300  0.89221400  0.27214100  1.0

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