Ti3Mn2Cu(PO4)6

高熵材料 HEA

MP-ID: mp-777902 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Ti3Mn2Cu(PO4)6

MP-ID

mp-777902

Elements

Sites

Density

3.2208

g/cm³

Volume

457.23

Å³

Cell a

8.6364

Cell b

8.6364

Cell c

8.6364

α Angle

60.17

β Angle

60.17

γ Angle

60.17

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
20.52	4.3292	72.3	(1,0,-1)
20.57	4.3182	7.4	(2,1,1)
24.13	3.6881	100.0	(2,1,0)
25.21	3.5333	14.3	(2,0,0)
29.21	3.0573	8.1	(2,2,0)
31.86	2.8090	15.1	(2,0,-1)
32.72	2.7373	4.5	(2,1,-1)
32.78	2.7318	70.3	(3,2,1)
35.93	2.4995	32.5	(2,-1,-1)
35.96	2.4973	1.5	(3,1,0)
38.24	2.3537	1.2	(3,2,0)
41.84	2.1591	4.3	(4,2,2)
41.84	2.1591	2.1	(2,2,4)
43.75	2.0691	2.9	(3,1,-1)
43.82	2.0661	1.1	(4,2,1)
43.87	2.0637	5.2	(4,3,2)
44.45	2.0382	5.7	(3,3,0)
47.03	1.9321	25.2	(4,3,1)
48.81	1.8659	2.7	(4,1,0)
48.81	1.8659	1.3	(1,0,4)
49.38	1.8458	1.9	(2,2,-2)
49.42	1.8440	17.4	(4,2,0)
49.42	1.8440	8.7	(2,0,4)
51.93	1.7607	4.8	(4,4,4)

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Energy Properties

Formation Energy/atom

-2.76285

eV/atom

Energy/atom

-8.24489

eV/atom

Energy above Hull

0.0288

eV/atom

Uncorrected Energy

-7.6942

eV/atom

Volume/atom

12.70

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

11.0218

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.024110

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Shared across all datasets

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

HEA

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

0.0658

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.478%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7489

smaller = more stable mixing

VEC

4.528

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-48.859

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzkib aaaczeoo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-777902

Reference Citation

The crystal structure and related material properties of Ti3Mn2Cu(PO4)6 were obtained from the Materials Project database (MP-ID: mp-777902, 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_Ti3Mn2Cu(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.63639995
_cell_length_b   8.63639995
_cell_length_c   8.63639938
_cell_angle_alpha   60.16823670
_cell_angle_beta   60.16823670
_cell_angle_gamma   60.16823584
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Mn2Cu(PO4)6
_chemical_formula_sum   'Ti3 Mn2 Cu1 P6 O24'
_cell_volume   457.23013839
_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  0.14367600  0.14367600  0.14367500  1.0
  Ti  Ti1  1  0.35379200  0.35379200  0.35379200  1.0
  Ti  Ti2  1  0.64708800  0.64708800  0.64708800  1.0
  Mn  Mn3  1  0.99536500  0.99536500  0.99536500  1.0
  Mn  Mn4  1  0.49915400  0.49915400  0.49915400  1.0
  Cu  Cu5  1  0.85353000  0.85353000  0.85353000  1.0
  P  P6  1  0.95554700  0.54206000  0.25180100  1.0
  P  P7  1  0.25180100  0.95554700  0.54206000  1.0
  P  P8  1  0.54206000  0.25180100  0.95554700  1.0
  P  P9  1  0.45704800  0.75220800  0.04603000  1.0
  P  P10  1  0.75220800  0.04603000  0.45704800  1.0
  P  P11  1  0.04603000  0.45704800  0.75220800  1.0
  O  O12  1  0.48679200  0.32373600  0.11467300  1.0
  O  O13  1  0.11467300  0.48679200  0.32373600  1.0
  O  O14  1  0.26014900  0.91332900  0.05901800  1.0
  O  O15  1  0.32373600  0.11467300  0.48679200  1.0
  O  O16  1  0.60970000  0.80826900  0.01945300  1.0
  O  O17  1  0.43019600  0.58570500  0.23832000  1.0
  O  O18  1  0.91332900  0.05901800  0.26014900  1.0
  O  O19  1  0.58570500  0.23832000  0.43019600  1.0
  O  O20  1  0.00127200  0.37830300  0.19019200  1.0
  O  O21  1  0.23832000  0.43019600  0.58570500  1.0
  O  O22  1  0.94799700  0.73243500  0.09389700  1.0
  O  O23  1  0.19019200  0.00127200  0.37830300  1.0
  O  O24  1  0.80826900  0.01945300  0.60970000  1.0
  O  O25  1  0.05901800  0.26014900  0.91332900  1.0
  O  O26  1  0.76365400  0.55230100  0.41815500  1.0
  O  O27  1  0.01945300  0.60970000  0.80826900  1.0
  O  O28  1  0.41815500  0.76365400  0.55230100  1.0
  O  O29  1  0.09389700  0.94799700  0.73243500  1.0
  O  O30  1  0.55230100  0.41815500  0.76365400  1.0
  O  O31  1  0.37830300  0.19019200  0.00127200  1.0
  O  O32  1  0.69236500  0.87909000  0.50370300  1.0
  O  O33  1  0.73243500  0.09389700  0.94799700  1.0
  O  O34  1  0.87909000  0.50370300  0.69236500  1.0
  O  O35  1  0.50370300  0.69236500  0.87909000  1.0

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