Li4CrCo2Ni3(PO4)6

高熵材料 HEA

MP-ID: mp-776777 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li4CrCo2Ni3(PO4)6

MP-ID

mp-776777

Elements

Sites

Density

3.4548

g/cm³

Volume

453.51

Å³

Cell a

8.3542

Cell b

8.4720

Cell c

8.4725

α Angle

62.99

β Angle

63.23

γ Angle

63.19

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
14.44	6.1321	1.4	(0,1,1)
14.59	6.0718	7.5	(1,1,0)
14.60	6.0691	6.6	(1,0,1)
20.06	4.4264	100.0	(0,1,-1)
20.14	4.4098	87.9	(1,0,-1)
20.15	4.4076	87.7	(1,-1,0)
21.03	4.2254	14.8	(1,1,2)
21.03	4.2253	15.0	(1,2,1)
21.31	4.1700	14.5	(2,1,1)
23.70	3.7540	1.0	(1,-1,1)
23.97	3.7120	50.3	(0,1,2)
23.98	3.7109	46.1	(0,2,1)
24.08	3.6963	50.0	(1,2,0)
24.08	3.6957	45.9	(1,0,2)
24.31	3.6611	45.2	(2,1,0)
24.32	3.6596	48.8	(2,0,1)
24.80	3.5897	12.7	(0,0,2)
24.81	3.5884	12.2	(0,2,0)
25.12	3.5457	11.0	(2,0,0)
29.13	3.0660	8.6	(0,2,2)
29.42	3.0359	6.7	(2,2,0)
29.43	3.0345	6.7	(2,0,2)
31.17	2.8693	8.9	(0,1,-2)
31.18	2.8688	9.4	(0,2,-1)

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Energy Properties

Formation Energy/atom

-2.27793

eV/atom

Energy/atom

-7.28143

eV/atom

Energy above Hull

0.0936

eV/atom

Uncorrected Energy

-6.5468

eV/atom

Volume/atom

11.34

Å³

c/a Ratio

1.0142

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

14.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.030870

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

0.150

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2576

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.4557

J/mol·K

Ω Parameter

0.4770

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.326%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8753

smaller = more stable mixing

VEC

4.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.731

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7019

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaecrob

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-776777

Reference Citation

The crystal structure and related material properties of Li4CrCo2Ni3(PO4)6 were obtained from the Materials Project database (MP-ID: mp-776777, 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_Li4CrCo2Ni3(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.35417600
_cell_length_b   8.47199399
_cell_length_c   8.47245783
_cell_angle_alpha   62.99482266
_cell_angle_beta   63.22503687
_cell_angle_gamma   63.19189109
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4CrCo2Ni3(PO4)6
_chemical_formula_sum   'Li4 Cr1 Co2 Ni3 P6 O24'
_cell_volume   453.51420507
_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  0.25188700  0.64552600  0.85342900  1.0
  Li  Li1  1  0.72939300  0.35439500  0.14866000  1.0
  Li  Li2  1  0.35639700  0.14633600  0.73009000  1.0
  Li  Li3  1  0.14671000  0.72796100  0.35558100  1.0
  Cr  Cr4  1  0.14405700  0.14415200  0.14725200  1.0
  Co  Co5  1  0.98650000  0.00346800  0.99745600  1.0
  Co  Co6  1  0.51051000  0.50207700  0.49586400  1.0
  Ni  Ni7  1  0.85798400  0.85459200  0.85401200  1.0
  Ni  Ni8  1  0.64244700  0.64531800  0.64426200  1.0
  Ni  Ni9  1  0.35425400  0.35062000  0.35374800  1.0
  P  P10  1  0.94726700  0.55045300  0.25265600  1.0
  P  P11  1  0.55364600  0.24930700  0.95080000  1.0
  P  P12  1  0.25091700  0.95027900  0.55092800  1.0
  P  P13  1  0.75179900  0.04626100  0.45527900  1.0
  P  P14  1  0.44766600  0.75038300  0.04493100  1.0
  P  P15  1  0.05328200  0.45570800  0.75298800  1.0
  O  O16  1  0.88893600  0.49871600  0.69494000  1.0
  O  O17  1  0.68687400  0.89189900  0.48589600  1.0
  O  O18  1  0.94647000  0.73810300  0.08804200  1.0
  O  O19  1  0.45557100  0.69060200  0.89602600  1.0
  O  O20  1  0.98764600  0.38800700  0.18855900  1.0
  O  O21  1  0.75032100  0.56657800  0.40227200  1.0
  O  O22  1  0.74912000  0.09600200  0.92887100  1.0
  O  O23  1  0.54843600  0.41085500  0.76289500  1.0
  O  O24  1  0.82125800  0.01346300  0.60695800  1.0
  O  O25  1  0.39847800  0.75045400  0.56989600  1.0
  O  O26  1  0.90464300  0.07376600  0.25137900  1.0
  O  O27  1  0.61037000  0.81342000  0.99643800  1.0
  O  O28  1  0.39166200  0.17927400  0.99384600  1.0
  O  O29  1  0.10041400  0.92620800  0.74953400  1.0
  O  O30  1  0.59903500  0.24681000  0.43196000  1.0
  O  O31  1  0.18464800  0.98885600  0.39077100  1.0
  O  O32  1  0.43247900  0.59651900  0.24358100  1.0
  O  O33  1  0.24472700  0.90704300  0.07744500  1.0
  O  O34  1  0.25284000  0.42792300  0.59684900  1.0
  O  O35  1  0.04043900  0.60346800  0.81736500  1.0
  O  O36  1  0.52716200  0.31428000  0.10568200  1.0
  O  O37  1  0.07305000  0.25328300  0.90762900  1.0
  O  O38  1  0.31894400  0.10313900  0.52471000  1.0
  O  O39  1  0.10176000  0.52149900  0.32352100  1.0

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