Li4Cu3Sn(PO4)4

高熵材料 HEA

MP-ID: mp-849752 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Li4Cu3Sn(PO4)4

MP-ID

mp-849752

Elements

Sites

Density

3.8595

g/cm³

Volume

308.48

Å³

Cell a

6.0025

Cell b

4.8227

Cell c

10.6623

α Angle

88.07

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

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
8.30	10.6563	25.1	(0,0,1)
14.76	6.0025	6.3	(1,0,0)
16.64	5.3281	80.8	(0,0,2)
16.95	5.2299	17.6	(1,0,1)
18.41	4.8200	5.1	(0,1,0)
19.96	4.4482	40.3	(0,1,1)
20.48	4.3372	49.4	(0,1,-1)
22.31	3.9848	12.8	(1,0,2)
23.67	3.7583	14.8	(1,1,0)
24.48	3.6358	5.2	(0,1,2)
24.91	3.5738	91.4	(1,1,1)
25.33	3.5161	17.2	(0,1,-2)
25.33	3.5155	92.0	(1,1,-1)
28.71	3.1098	7.0	(1,1,2)
29.21	3.0569	6.4	(1,0,3)
29.44	3.0339	3.5	(1,1,-2)
29.77	3.0013	100.0	(2,0,0)
30.76	2.9065	30.8	(0,1,3)
30.95	2.8889	2.7	(2,0,1)
31.79	2.8147	31.0	(0,1,-3)
34.28	2.6160	89.0	(1,1,3)
34.29	2.6150	10.8	(2,0,2)
35.22	2.5484	69.5	(1,1,-3)
35.23	2.5477	1.5	(2,1,0)

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Energy Properties

Formation Energy/atom

-2.23997

eV/atom

Energy/atom

-6.69612

eV/atom

Energy above Hull

0.0866

eV/atom

Uncorrected Energy

-6.3036

eV/atom

Volume/atom

11.02

Å³

c/a Ratio

1.7763

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.9892

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003210

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.143

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2341

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.2601

J/mol·K

Ω Parameter

0.2784

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.308%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9278

smaller = more stable mixing

VEC

4.464

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.240

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7668

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzokm aaadahsx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-849752

Reference Citation

The crystal structure and related material properties of Li4Cu3Sn(PO4)4 were obtained from the Materials Project database (MP-ID: mp-849752, 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_Li4Cu3Sn(PO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.00254300
_cell_length_b   4.82272100
_cell_length_c   10.66230554
_cell_angle_alpha   88.07335128
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Cu3Sn(PO4)4
_chemical_formula_sum   'Li4 Cu3 Sn1 P4 O16'
_cell_volume   308.48422466
_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  0.23312100  0.02326500  0.02295900  1.0
  Li  Li1  1  0.76687900  0.02326500  0.02295900  1.0
  Li  Li2  1  0.76334400  0.49830600  0.48133400  1.0
  Li  Li3  1  0.23665600  0.49830600  0.48133400  1.0
  Cu  Cu4  1  0.00000000  0.99725600  0.27974300  1.0
  Cu  Cu5  1  0.00000000  0.47650100  0.80368600  1.0
  Cu  Cu6  1  0.50000000  0.51723200  0.22452900  1.0
  Sn  Sn7  1  0.50000000  0.98602700  0.71375500  1.0
  P  P8  1  0.50000000  0.08327400  0.40765700  1.0
  P  P9  1  0.50000000  0.40194400  0.89586700  1.0
  P  P10  1  0.00000000  0.59185000  0.09595900  1.0
  P  P11  1  0.00000000  0.91846500  0.59106800  1.0
  O  O12  1  0.50000000  0.21742900  0.54628500  1.0
  O  O13  1  0.29241500  0.21599200  0.34160000  1.0
  O  O14  1  0.70758500  0.21599200  0.34160000  1.0
  O  O15  1  0.00000000  0.23374500  0.58763200  1.0
  O  O16  1  0.00000000  0.27370100  0.09110400  1.0
  O  O17  1  0.29888800  0.26347500  0.82321500  1.0
  O  O18  1  0.70111200  0.26347500  0.82321500  1.0
  O  O19  1  0.50000000  0.29418300  0.03185000  1.0
  O  O20  1  0.00000000  0.73102600  0.96104900  1.0
  O  O21  1  0.79200300  0.71589000  0.16541600  1.0
  O  O22  1  0.20799700  0.71589000  0.16541600  1.0
  O  O23  1  0.50000000  0.72137200  0.87980000  1.0
  O  O24  1  0.50000000  0.76786000  0.42329300  1.0
  O  O25  1  0.79236400  0.78783200  0.66684900  1.0
  O  O26  1  0.20763600  0.78783200  0.66684900  1.0
  O  O27  1  0.00000000  0.77861500  0.46397500  1.0

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