Li2CoSn3(PO4)6

High-Entropy Materials HEA

MP-ID: mp-770199 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Li2CoSn3(PO4)6

MP-ID

mp-770199

Elements

Sites

Density

3.5272

g/cm³

Volume

470.20

Å³

Cell a

8.7910

Cell b

8.7910

Cell c

8.7910

α Angle

59.07

β Angle

59.07

γ Angle

59.07

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
12.25	7.2279	1.2	(1,1,1)
12.48	7.0929	3.8	(1,0,0)
14.35	6.1713	29.4	(1,1,0)
20.21	4.3946	100.0	(2,1,1)
20.49	4.3335	80.9	(1,0,-1)
23.69	3.7550	1.5	(2,2,1)
23.94	3.7167	66.2	(2,1,0)
24.07	3.6979	1.5	(1,1,-1)
25.11	3.5465	1.1	(2,0,0)
28.94	3.0856	56.9	(2,2,0)
31.81	2.8130	11.0	(2,0,-1)
32.25	2.7755	48.5	(3,2,1)
32.63	2.7445	1.8	(2,1,-1)
35.20	2.5494	2.7	(3,3,2)
35.72	2.5136	24.8	(3,1,0)
35.72	2.5136	12.4	(1,0,3)
35.89	2.5019	35.1	(2,-1,-1)
37.90	2.3741	1.0	(3,2,0)
38.06	2.3643	1.0	(3,0,0)
41.08	2.1973	7.2	(4,2,2)
41.68	2.1668	4.0	(2,0,-2)
42.95	2.1057	3.7	(4,3,2)
43.24	2.0921	2.3	(4,2,1)
43.44	2.0832	7.4	(4,3,3)

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Energy Properties

Formation Energy/atom

-2.39159

eV/atom

Energy/atom

-7.23114

eV/atom

Energy above Hull

0.0469

eV/atom

Uncorrected Energy

-6.7276

eV/atom

Volume/atom

13.06

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.9999

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002130

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.167

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0361

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6144

J/mol·K

Ω Parameter

0.2827

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.346%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7648

smaller = more stable mixing

VEC

4.139

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.272

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzgbz aaadznxd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-770199

Reference Citation

The crystal structure and related material properties of Li2CoSn3(PO4)6 were obtained from the Materials Project database (MP-ID: mp-770199, 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_Li2CoSn3(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.79101966
_cell_length_b   8.79101966
_cell_length_c   8.79101915
_cell_angle_alpha   59.06873758
_cell_angle_beta   59.06873758
_cell_angle_gamma   59.06873684
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2CoSn3(PO4)6
_chemical_formula_sum   'Li2 Co1 Sn3 P6 O24'
_cell_volume   470.19890000
_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  0.01684000  0.01684000  0.01684000  1.0
  Li  Li1  1  0.50143300  0.50143300  0.50143300  1.0
  Co  Co2  1  0.14318200  0.14318200  0.14318200  1.0
  Sn  Sn3  1  0.85777500  0.85777500  0.85777500  1.0
  Sn  Sn4  1  0.64287500  0.64287500  0.64287500  1.0
  Sn  Sn5  1  0.35590600  0.35590600  0.35590600  1.0
  P  P6  1  0.25004400  0.53215300  0.95882300  1.0
  P  P7  1  0.95882300  0.25004400  0.53215300  1.0
  P  P8  1  0.53215300  0.95882300  0.25004400  1.0
  P  P9  1  0.44915600  0.04540400  0.75843600  1.0
  P  P10  1  0.04540400  0.75843600  0.44915600  1.0
  P  P11  1  0.75843600  0.44915600  0.04540400  1.0
  O  O12  1  0.70754900  0.47994200  0.88575500  1.0
  O  O13  1  0.47994200  0.88575500  0.70754900  1.0
  O  O14  1  0.08872600  0.72594700  0.93804100  1.0
  O  O15  1  0.88575500  0.70754900  0.47994200  1.0
  O  O16  1  0.41560500  0.55101000  0.76589700  1.0
  O  O17  1  0.19851700  0.37207900  0.99656700  1.0
  O  O18  1  0.93804100  0.08872600  0.72594700  1.0
  O  O19  1  0.76589700  0.41560500  0.55101000  1.0
  O  O20  1  0.55101000  0.76589700  0.41560500  1.0
  O  O21  1  0.61445600  0.01142400  0.79990600  1.0
  O  O22  1  0.26218300  0.06267000  0.92735700  1.0
  O  O23  1  0.01142400  0.79990600  0.61445600  1.0
  O  O24  1  0.99656700  0.19851700  0.37207900  1.0
  O  O25  1  0.72594700  0.93804100  0.08872600  1.0
  O  O26  1  0.37207900  0.99656700  0.19851700  1.0
  O  O27  1  0.43001600  0.23520500  0.59206100  1.0
  O  O28  1  0.23520500  0.59206100  0.43001600  1.0
  O  O29  1  0.06267000  0.92735700  0.26218300  1.0
  O  O30  1  0.79990600  0.61445600  0.01142400  1.0
  O  O31  1  0.59206100  0.43001600  0.23520500  1.0
  O  O32  1  0.10824100  0.30814400  0.51067300  1.0
  O  O33  1  0.92735700  0.26218300  0.06267000  1.0
  O  O34  1  0.51067300  0.10824100  0.30814400  1.0
  O  O35  1  0.30814400  0.51067300  0.10824100  1.0

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