LiCo3P3O13

高熵材料 HEA

MP-ID: mp-1013912 · Space group: P2_1/m (#11)

Materials Project API

Basic Information

Formula

LiCo3P3O13

MP-ID

mp-1013912

Elements

Sites

Density

3.5190

g/cm³

Volume

457.39

Å³

Cell a

6.1037

Cell b

7.2177

Cell c

10.5579

α Angle

79.54

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/m

Point Group

2/m

Crystal System

Monoclinic

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
8.52	10.3824	43.7	(0,0,1)
13.78	6.4283	52.7	(0,1,1)
16.36	5.4190	5.8	(0,1,-1)
16.85	5.2618	87.4	(1,0,1)
17.08	5.1912	37.8	(0,0,2)
19.18	4.6279	27.5	(1,1,0)
19.26	4.6076	100.0	(0,1,2)
20.06	4.4263	19.1	(1,1,1)
21.93	4.0523	9.5	(1,1,-1)
22.99	3.8688	32.8	(0,1,-2)
24.20	3.6774	11.1	(1,1,2)
25.00	3.5618	20.2	(0,2,1)
25.09	3.5489	34.4	(0,2,0)
25.74	3.4608	28.6	(0,0,3)
27.29	3.2677	6.1	(1,1,-2)
27.76	3.2141	1.2	(0,2,2)
28.01	3.1858	68.7	(0,2,-1)
29.11	3.0680	6.6	(1,2,0)
29.26	3.0519	53.8	(2,0,0)
29.67	3.0106	31.9	(1,0,3)
30.53	2.9280	23.8	(2,0,1)
30.73	2.9096	61.4	(0,1,-3)
31.46	2.8439	1.9	(1,2,2)
31.92	2.8037	14.4	(2,1,0)

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Energy Properties

Formation Energy/atom

-2.04593

eV/atom

Energy/atom

-7.23989

eV/atom

Energy above Hull

0.0713

eV/atom

Uncorrected Energy

-6.5476

eV/atom

Volume/atom

11.43

Å³

c/a Ratio

1.7297

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

10.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.021860

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.650

Element Family

Metalloid-Nonmetal

Solute Fraction

0.350

Interstitial Fraction

0.150

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9989

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.3051

J/mol·K

Ω Parameter

0.8444

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.746%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7781

smaller = more stable mixing

VEC

4.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.650

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7206

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacfsbu aaadzrto

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1013912

Reference Citation

The crystal structure and related material properties of LiCo3P3O13 were obtained from the Materials Project database (MP-ID: mp-1013912, 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

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Raw CIF Data

# generated using pymatgen
data_LiCo3P3O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.10372000
_cell_length_b   7.21767400
_cell_length_c   10.55787385
_cell_angle_alpha   79.54012063
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCo3P3O13
_chemical_formula_sum   'Li2 Co6 P6 O26'
_cell_volume   457.39425932
_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  0.75000000  0.36102400  0.13510200  1.0
  Li  Li1  1  0.25000000  0.63897600  0.86489800  1.0
  Co  Co2  1  0.25000000  0.63284100  0.19082000  1.0
  Co  Co3  1  0.75000000  0.36715900  0.80918000  1.0
  Co  Co4  1  0.25000000  0.23242700  0.45414800  1.0
  Co  Co5  1  0.50000000  0.00000000  0.00000000  1.0
  Co  Co6  1  0.75000000  0.76757300  0.54585200  1.0
  Co  Co7  1  0.00000000  0.00000000  0.00000000  1.0
  P  P8  1  0.25000000  0.78061800  0.46464800  1.0
  P  P9  1  0.75000000  0.21938200  0.53535200  1.0
  P  P10  1  0.25000000  0.26536400  0.77699800  1.0
  P  P11  1  0.75000000  0.73463600  0.22300200  1.0
  P  P12  1  0.75000000  0.70071800  0.87810000  1.0
  P  P13  1  0.25000000  0.29928200  0.12190000  1.0
  O  O14  1  0.75000000  0.64754500  0.74153300  1.0
  O  O15  1  0.54886400  0.27634200  0.44703200  1.0
  O  O16  1  0.25000000  0.19657600  0.65024200  1.0
  O  O17  1  0.53689100  0.80451000  0.90075200  1.0
  O  O18  1  0.75000000  0.34593300  0.63820900  1.0
  O  O19  1  0.75000000  0.13415000  0.90341500  1.0
  O  O20  1  0.25000000  0.65406700  0.36179100  1.0
  O  O21  1  0.03689100  0.19549000  0.09924800  1.0
  O  O22  1  0.25000000  0.98894800  0.40233400  1.0
  O  O23  1  0.75000000  0.01105200  0.59766600  1.0
  O  O24  1  0.05783300  0.39146100  0.80571600  1.0
  O  O25  1  0.25000000  0.86585000  0.09658500  1.0
  O  O26  1  0.55783300  0.60853900  0.19428400  1.0
  O  O27  1  0.75000000  0.49339200  0.95577800  1.0
  O  O28  1  0.75000000  0.80342400  0.34975800  1.0
  O  O29  1  0.46310900  0.19549000  0.09924800  1.0
  O  O30  1  0.95113600  0.27634200  0.44703200  1.0
  O  O31  1  0.45113600  0.72365800  0.55296800  1.0
  O  O32  1  0.44216700  0.39146100  0.80571600  1.0
  O  O33  1  0.25000000  0.35245500  0.25846700  1.0
  O  O34  1  0.75000000  0.91650300  0.10985800  1.0
  O  O35  1  0.25000000  0.08349700  0.89014200  1.0
  O  O36  1  0.94216700  0.60853900  0.19428400  1.0
  O  O37  1  0.96310900  0.80451000  0.90075200  1.0
  O  O38  1  0.04886400  0.72365800  0.55296800  1.0
  O  O39  1  0.25000000  0.50660800  0.04422200  1.0

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