LiCo3Sb(PO4)6

高熵材料 HEA

MP-ID: mp-882474 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

LiCo3Sb(PO4)6

MP-ID

mp-882474

Elements

Sites

Density

3.3429

g/cm³

Volume

434.81

Å³

Cell a

8.4877

Cell b

8.4899

Cell c

8.5132

α Angle

119.81

β Angle

90.09

γ Angle

119.98

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
12.71	6.9660	6.3	(0,0,1)
12.76	6.9389	2.5	(1,-1,0)
12.77	6.9343	5.5	(0,1,-1)
12.77	6.9336	6.3	(1,0,0)
14.72	6.0175	100.0	(0,1,0)
14.73	6.0152	6.9	(1,0,-1)
14.75	6.0061	15.5	(1,-1,1)
20.84	4.2627	43.4	(1,-1,-1)
20.87	4.2570	6.6	(1,0,1)
20.87	4.2566	10.5	(0,1,-2)
20.92	4.2458	22.0	(1,1,-1)
20.93	4.2450	27.7	(1,-2,1)
20.93	4.2438	28.3	(2,-1,0)
24.49	3.6348	1.5	(1,0,-2)
24.52	3.6300	1.4	(1,-1,2)
24.54	3.6281	13.7	(1,-2,0)
24.54	3.6270	6.6	(2,-1,-1)
24.55	3.6258	9.8	(1,1,0)
24.56	3.6250	19.9	(1,1,-2)
24.58	3.6222	1.2	(0,2,-1)
24.58	3.6218	6.2	(1,-2,2)
24.58	3.6215	13.9	(2,-1,1)
24.60	3.6185	1.2	(2,-2,1)
25.58	3.4830	3.3	(0,0,2)

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Energy Properties

Formation Energy/atom

1.77836

eV/atom

Energy/atom

-3.32684

eV/atom

Energy above Hull

3.9577

eV/atom

Uncorrected Energy

-3.0760

eV/atom

Volume/atom

12.42

Å³

c/a Ratio

1.0030

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.4710

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.014880

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.686

Element Family

Metalloid-Nonmetal

Solute Fraction

0.314

Interstitial Fraction

0.171

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9748

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1044

J/mol·K

Ω Parameter

0.9694

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.249%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7034

smaller = more stable mixing

VEC

4.543

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.360

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6057

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaabyfli

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-882474

Reference Citation

The crystal structure and related material properties of LiCo3Sb(PO4)6 were obtained from the Materials Project database (MP-ID: mp-882474, 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_LiCo3Sb(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.48765000
_cell_length_b   8.48994252
_cell_length_c   8.51320069
_cell_angle_alpha   119.81363671
_cell_angle_beta   90.08736512
_cell_angle_gamma   119.97888205
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCo3Sb(PO4)6
_chemical_formula_sum   'Li1 Co3 Sb1 P6 O24'
_cell_volume   434.80773176
_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  0.52960600  0.02525000  0.48536200  1.0
  Co  Co1  1  0.30908500  0.44762700  0.41572500  1.0
  Co  Co2  1  0.22052000  0.57439300  0.06765500  1.0
  Co  Co3  1  0.80842600  0.44655900  0.91635000  1.0
  Sb  Sb4  1  0.69947600  0.55844700  0.58042900  1.0
  P  P5  1  0.26039500  0.71315800  0.24351900  1.0
  P  P6  1  0.55837200  0.30583200  0.24280800  1.0
  P  P7  1  0.04153700  0.00435900  0.74185000  1.0
  P  P8  1  0.96712400  0.00989100  0.24321200  1.0
  P  P9  1  0.47786900  0.73053200  0.74451800  1.0
  P  P10  1  0.77169900  0.29397500  0.74113100  1.0
  O  O11  1  0.88267600  0.07813700  0.55820500  1.0
  O  O12  1  0.44788300  0.94305700  0.92579500  1.0
  O  O13  1  0.63886100  0.76429400  0.93021800  1.0
  O  O14  1  0.42911700  0.68939600  0.24473800  1.0
  O  O15  1  0.92409600  0.54537200  0.43360000  1.0
  O  O16  1  0.25955400  0.55820500  0.93420200  1.0
  O  O17  1  0.07994900  0.51558400  0.24844500  1.0
  O  O18  1  0.57979400  0.49567200  0.24339200  1.0
  O  O19  1  0.26603400  0.25670600  0.55135900  1.0
  O  O20  1  0.73825700  0.31323900  0.25018200  1.0
  O  O21  1  0.21470900  0.15866000  0.75452700  1.0
  O  O22  1  0.93648200  0.17307000  0.25159200  1.0
  O  O23  1  0.15628900  0.94827500  0.43006000  1.0
  O  O24  1  0.07894000  0.84890100  0.73191500  1.0
  O  O25  1  0.78016800  0.84455800  0.24001300  1.0
  O  O26  1  0.75343600  0.77143800  0.43331800  1.0
  O  O27  1  0.30740600  0.72506000  0.73321800  1.0
  O  O28  1  0.44200700  0.52571900  0.75142500  1.0
  O  O29  1  0.94616900  0.48999500  0.73776200  1.0
  O  O30  1  0.74534800  0.44872800  0.06466300  1.0
  O  O31  1  0.10061500  0.46497200  0.55028400  1.0
  O  O32  1  0.58330800  0.30335800  0.75125400  1.0
  O  O33  1  0.35463100  0.22875800  0.06823400  1.0
  O  O34  1  0.56987200  0.05909500  0.06906300  1.0

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