Ti3CrCu2(PO4)6

高熵材料 HEA

MP-ID: mp-775994 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Ti3CrCu2(PO4)6

MP-ID

mp-775994

Elements

Sites

Density

3.2775

g/cm³

Volume

452.19

Å³

Cell a

8.6138

Cell b

8.6138

Cell c

8.6138

α Angle

60.03

β Angle

60.03

γ Angle

60.03

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
14.54	6.0921	3.3	(1,1,0)
20.61	4.3086	81.5	(1,0,-1)
20.62	4.3069	3.5	(2,1,1)
24.23	3.6738	100.0	(2,1,0)
25.32	3.5177	21.3	(2,0,0)
29.32	3.0460	6.3	(2,2,0)
32.01	2.7957	16.0	(2,0,-1)
32.87	2.7249	5.3	(2,-1,1)
32.87	2.7249	5.2	(2,1,-1)
32.88	2.7240	71.8	(3,2,1)
36.11	2.4876	11.2	(2,-1,-1)
36.11	2.4876	22.4	(1,1,-2)
36.13	2.4863	2.7	(3,3,2)
41.95	2.1535	9.1	(4,2,2)
43.96	2.0598	3.1	(3,1,-1)
43.97	2.0593	1.7	(4,2,1)
43.98	2.0590	5.1	(4,3,2)
44.61	2.0310	1.1	(3,0,-1)
44.62	2.0307	2.0	(0,3,3)
44.62	2.0307	3.9	(4,1,1)
47.18	1.9263	10.8	(1,4,3)
47.18	1.9263	21.7	(4,3,1)
49.02	1.8582	3.0	(4,1,0)
49.63	1.8369	25.9	(4,2,0)

Get direct link

Energy Properties

Formation Energy/atom

-2.70553

eV/atom

Energy/atom

-8.06058

eV/atom

Energy above Hull

0.0128

eV/atom

Uncorrected Energy

-7.5471

eV/atom

Volume/atom

12.56

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0003

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.008850

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

0.0702

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.553%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7276

smaller = more stable mixing

VEC

4.611

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-47.523

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzkck aaadzjfk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-775994

Reference Citation

The crystal structure and related material properties of Ti3CrCu2(PO4)6 were obtained from the Materials Project database (MP-ID: mp-775994, 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_Ti3CrCu2(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.61383634
_cell_length_b   8.61383660
_cell_length_c   8.61383632
_cell_angle_alpha   60.02523090
_cell_angle_beta   60.02523489
_cell_angle_gamma   60.02523551
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3CrCu2(PO4)6
_chemical_formula_sum   'Ti3 Cr1 Cu2 P6 O24'
_cell_volume   452.19235643
_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  0.14244500  0.14244500  0.14244500  1.0
  Ti  Ti1  1  0.35690300  0.35690300  0.35690300  1.0
  Ti  Ti2  1  0.64352300  0.64352300  0.64352300  1.0
  Cr  Cr3  1  0.85826100  0.85826100  0.85826100  1.0
  Cu  Cu4  1  0.99895700  0.99895700  0.99895700  1.0
  Cu  Cu5  1  0.49973700  0.49973700  0.49973700  1.0
  P  P6  1  0.24858400  0.54267500  0.95811800  1.0
  P  P7  1  0.54267500  0.95811800  0.24858400  1.0
  P  P8  1  0.95811800  0.24858400  0.54267500  1.0
  P  P9  1  0.04085600  0.75079600  0.46073700  1.0
  P  P10  1  0.46073700  0.04085600  0.75079600  1.0
  P  P11  1  0.75079600  0.46073700  0.04085600  1.0
  O  O12  1  0.12250300  0.30661300  0.49871400  1.0
  O  O13  1  0.30661300  0.49871400  0.12250300  1.0
  O  O14  1  0.05729600  0.91561000  0.26635400  1.0
  O  O15  1  0.49871400  0.12250300  0.30661300  1.0
  O  O16  1  0.00834800  0.80316200  0.62062200  1.0
  O  O17  1  0.23292300  0.58362500  0.43855100  1.0
  O  O18  1  0.26635400  0.05729600  0.91561000  1.0
  O  O19  1  0.43855100  0.23292300  0.58362500  1.0
  O  O20  1  0.19435400  0.37626400  0.99984400  1.0
  O  O21  1  0.58362500  0.43855100  0.23292300  1.0
  O  O22  1  0.08459500  0.73391300  0.94456700  1.0
  O  O23  1  0.37626400  0.99984400  0.19435400  1.0
  O  O24  1  0.62062200  0.00834800  0.80316200  1.0
  O  O25  1  0.91561000  0.26635400  0.05729600  1.0
  O  O26  1  0.41653400  0.55610100  0.76716700  1.0
  O  O27  1  0.80316200  0.62062200  0.00834800  1.0
  O  O28  1  0.55610100  0.76716700  0.41653400  1.0
  O  O29  1  0.73391300  0.94456700  0.08459500  1.0
  O  O30  1  0.76716700  0.41653400  0.55610100  1.0
  O  O31  1  0.99984400  0.19435400  0.37626400  1.0
  O  O32  1  0.49995200  0.87585100  0.69495000  1.0
  O  O33  1  0.94456700  0.08459500  0.73391300  1.0
  O  O34  1  0.69495000  0.49995200  0.87585100  1.0
  O  O35  1  0.87585100  0.69495000  0.49995200  1.0

Get direct link