Li(Co3P2)2

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-8864 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Li(Co3P2)2

MP-ID

mp-8864

Elements

Sites

Density

6.6787

g/cm³

Volume

120.45

Å³

Cell a

6.4802

Cell b

6.4801

Cell c

3.3120

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6m2

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
15.79	5.6120	30.6	(1,0,-1,0)
15.79	5.6120	61.2	(1,-1,0,0)
26.92	3.3120	3.9	(0,0,0,1)
27.53	3.2401	4.6	(2,-1,-1,0)
27.53	3.2401	4.6	(1,1,-2,0)
27.53	3.2401	4.6	(1,-2,1,0)
31.36	2.8523	16.4	(1,0,-1,1)
31.36	2.8523	32.7	(1,-1,0,1)
38.88	2.3161	3.6	(2,-1,-1,1)
38.88	2.3161	3.6	(1,1,-2,1)
38.88	2.3161	3.6	(1,-2,1,1)
42.21	2.1409	50.0	(2,0,-2,1)
42.21	2.1409	100.0	(2,-2,0,1)
42.62	2.1211	10.4	(3,-1,-2,0)
42.62	2.1211	5.2	(3,-2,-1,0)
42.62	2.1211	5.2	(1,2,-3,0)
42.62	2.1211	10.4	(2,-3,1,0)
48.67	1.8707	17.5	(3,0,-3,0)
48.68	1.8707	17.5	(3,-3,0,0)
48.68	1.8707	17.5	(0,3,-3,0)
51.14	1.7862	19.6	(3,-1,-2,1)
51.14	1.7862	19.6	(2,1,-3,1)
51.14	1.7862	19.6	(3,-2,-1,1)
51.14	1.7862	19.6	(1,2,-3,1)

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Energy Properties

Formation Energy/atom

-0.63251

eV/atom

Energy/atom

-6.66627

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-11.2760

eV/atom

Volume/atom

10.95

Å³

c/a Ratio

0.5111

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.5561

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.012920

μB/Å³

Elastic Properties

K_VRH

202.474

GPa

G_VRH

100.910

GPa

Young's Modulus E

259.603

GPa

Poisson Ratio ν

0.286

Pugh Ratio K/G

2.006

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

0.146

Lame λ

135.201

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.545

Element Family

3d-TM

Solute Fraction

0.455

Interstitial Fraction

0.364

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9165

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.6195

J/mol·K

Ω Parameter

0.5639

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.667%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3281

smaller = more stable mixing

VEC

6.818

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-15.146

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8342

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaacfovn aaadrfnb aaaekvdx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-8864

Reference Citation

The crystal structure and related material properties of Li(Co3P2)2 were obtained from the Materials Project database (MP-ID: mp-8864, 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_Li(Co3P2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.48017137
_cell_length_b   6.48012878
_cell_length_c   3.31200345
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99979511
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li(Co3P2)2
_chemical_formula_sum   'Li1 Co6 P4'
_cell_volume   120.44601524
_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  0.00000486  0.00000293  -0.00000000  1.0
  Co  Co1  1  0.20049144  0.79950803  0.50000000  1.0
  Co  Co2  1  0.20049144  0.40098341  0.50000000  1.0
  Co  Co3  1  0.53587003  0.07173437  -0.00000000  1.0
  Co  Co4  1  0.92826597  0.46413249  -0.00000000  1.0
  Co  Co5  1  0.53587003  0.46413566  -0.00000000  1.0
  Co  Co6  1  0.59901497  0.79950749  0.50000000  1.0
  P  P7  1  0.81804605  0.18196714  0.50000000  1.0
  P  P8  1  0.36390944  0.18195472  0.50000000  1.0
  P  P9  1  0.33332172  0.66666186  -0.00000000  1.0
  P  P10  1  0.81804605  0.63607991  0.50000000  1.0

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