Ti3CuSn2(PO4)6

高熵材料 HEA

MP-ID: mp-775589 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Ti3CuSn2(PO4)6

MP-ID

mp-775589

Elements

Sites

Density

3.4627

g/cm³

Volume

486.46

Å³

Cell a

9.0116

Cell b

9.0116

Cell c

9.0116

α Angle

57.39

β Angle

57.39

γ Angle

57.39

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
14.20	6.2374	16.8	(1,1,0)
19.73	4.4987	1.2	(2,1,1)
20.52	4.3272	33.4	(1,-1,0)
20.52	4.3272	66.8	(1,0,-1)
23.73	3.7498	2.1	(2,2,2)
23.74	3.7481	68.0	(2,1,0)
25.05	3.5554	28.2	(2,0,0)
30.26	2.9539	1.9	(3,2,2)
31.57	2.8338	100.0	(3,2,1)
31.84	2.8107	3.5	(2,-1,0)
31.84	2.8107	6.9	(2,0,-1)
32.60	2.7471	7.1	(2,-1,1)
32.60	2.7471	14.3	(2,1,-1)
34.05	2.6331	7.9	(3,3,2)
35.48	2.5301	4.2	(3,1,0)
35.95	2.4983	24.3	(2,-1,-1)
35.95	2.4983	12.2	(1,1,-2)
36.84	2.4397	1.3	(3,3,1)
40.09	2.2494	9.2	(4,2,2)
41.73	2.1646	6.0	(4,3,2)
41.75	2.1636	5.0	(2,0,-2)
41.93	2.1549	2.8	(4,3,3)
42.54	2.1252	3.4	(4,2,1)
43.53	2.0791	16.8	(4,1,1)

Get direct link

Energy Properties

Formation Energy/atom

-2.69812

eV/atom

Energy/atom

-7.89392

eV/atom

Energy above Hull

0.0450

eV/atom

Uncorrected Energy

-7.4359

eV/atom

Volume/atom

13.51

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0009

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002060

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.167

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

0.0560

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.704%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7121

smaller = more stable mixing

VEC

4.361

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-48.799

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzkee aaadztdm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-775589

Reference Citation

The crystal structure and related material properties of Ti3CuSn2(PO4)6 were obtained from the Materials Project database (MP-ID: mp-775589, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Ti3CuSn2(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.01160940
_cell_length_b   9.01160940
_cell_length_c   9.01160896
_cell_angle_alpha   57.39492815
_cell_angle_beta   57.39492815
_cell_angle_gamma   57.39493212
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3CuSn2(PO4)6
_chemical_formula_sum   'Ti3 Cu1 Sn2 P6 O24'
_cell_volume   486.45660690
_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
  Ti  Ti0  1  0.14441800  0.14441800  0.14441800  1.0
  Ti  Ti1  1  0.35234700  0.35234700  0.35234700  1.0
  Ti  Ti2  1  0.65046500  0.65046500  0.65046500  1.0
  Cu  Cu3  1  0.84834500  0.84834500  0.84834500  1.0
  Sn  Sn4  1  0.98793000  0.98793000  0.98793000  1.0
  Sn  Sn5  1  0.50153300  0.50153300  0.50153300  1.0
  P  P6  1  0.46249100  0.75164300  0.04122600  1.0
  P  P7  1  0.75164300  0.04122600  0.46249100  1.0
  P  P8  1  0.96231800  0.53527500  0.25250300  1.0
  P  P9  1  0.25250300  0.96231800  0.53527500  1.0
  P  P10  1  0.53527500  0.25250300  0.96231800  1.0
  P  P11  1  0.04122600  0.46249100  0.75164300  1.0
  O  O12  1  0.49349700  0.30227200  0.12383200  1.0
  O  O13  1  0.12383200  0.49349700  0.30227200  1.0
  O  O14  1  0.27628100  0.92338700  0.06431300  1.0
  O  O15  1  0.30227200  0.12383200  0.49349700  1.0
  O  O16  1  0.62019100  0.78274200  0.02218300  1.0
  O  O17  1  0.42735200  0.57810800  0.22284700  1.0
  O  O18  1  0.92338700  0.06431300  0.27628100  1.0
  O  O19  1  0.57810800  0.22284700  0.42735200  1.0
  O  O20  1  0.99700100  0.37212100  0.21009300  1.0
  O  O21  1  0.22284700  0.42735200  0.57810800  1.0
  O  O22  1  0.94463400  0.71971400  0.08390200  1.0
  O  O23  1  0.21009300  0.99700100  0.37212100  1.0
  O  O24  1  0.78274200  0.02218300  0.62019100  1.0
  O  O25  1  0.06431300  0.27628100  0.92338700  1.0
  O  O26  1  0.77762700  0.55688100  0.42748300  1.0
  O  O27  1  0.02218300  0.62019100  0.78274200  1.0
  O  O28  1  0.42748300  0.77762700  0.55688100  1.0
  O  O29  1  0.08390200  0.94463400  0.71971400  1.0
  O  O30  1  0.55688100  0.42748300  0.77762700  1.0
  O  O31  1  0.37212100  0.21009300  0.99700100  1.0
  O  O32  1  0.71328400  0.87146700  0.49829500  1.0
  O  O33  1  0.71971400  0.08390200  0.94463400  1.0
  O  O34  1  0.87146700  0.49829500  0.71328400  1.0
  O  O35  1  0.49829500  0.71328400  0.87146700  1.0

Get direct link