Fe3Cu2Te(PO4)6

High-Entropy Materials HEA

MP-ID: mp-776124 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Fe3Cu2Te(PO4)6

MP-ID

mp-776124

Elements

Sites

Density

3.5794

g/cm³

Volume

460.23

Å³

Cell a

8.6679

Cell b

8.6679

Cell c

8.6679

α Angle

59.97

β Angle

59.97

γ Angle

59.97

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
12.50	7.0787	3.4	(1,1,1)
12.51	7.0750	7.8	(1,0,0)
14.45	6.1280	5.5	(1,1,0)
20.49	4.3340	17.5	(2,1,1)
20.50	4.3323	100.0	(1,0,-1)
24.08	3.6962	3.6	(2,2,1)
24.08	3.6952	72.5	(2,1,0)
24.09	3.6946	2.0	(1,1,-1)
25.16	3.5394	1.9	(2,2,2)
25.17	3.5375	12.0	(2,0,0)
29.15	3.0640	13.5	(2,2,0)
31.82	2.8126	1.4	(3,2,2)
31.82	2.8119	1.8	(3,1,1)
31.83	2.8112	13.0	(2,0,-1)
32.67	2.7409	71.3	(3,2,1)
32.68	2.7401	6.1	(2,1,-1)
35.88	2.5025	3.9	(3,3,2)
35.90	2.5016	4.6	(3,1,0)
35.90	2.5012	39.7	(2,-1,-1)
38.16	2.3586	2.4	(3,2,0)
38.16	2.3584	1.1	(2,2,-1)
41.68	2.1670	9.7	(4,2,2)
41.70	2.1661	4.2	(2,0,-2)
43.68	2.0722	3.5	(4,3,2)

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Energy Properties

Formation Energy/atom

-2.13246

eV/atom

Energy/atom

-7.35456

eV/atom

Energy above Hull

0.0699

eV/atom

Uncorrected Energy

-6.7086

eV/atom

Volume/atom

12.78

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

15.9998

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.034760

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

1.1836

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

35.891%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6645

smaller = more stable mixing

VEC

4.889

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.444

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzkjo aaadzote

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-776124

Reference Citation

The crystal structure and related material properties of Fe3Cu2Te(PO4)6 were obtained from the Materials Project database (MP-ID: mp-776124, 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_Fe3Cu2Te(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.66793059
_cell_length_b   8.66793059
_cell_length_c   8.66793031
_cell_angle_alpha   59.97424509
_cell_angle_beta   59.97424509
_cell_angle_gamma   59.97424451
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3Cu2Te(PO4)6
_chemical_formula_sum   'Fe3 Cu2 Te1 P6 O24'
_cell_volume   460.23278152
_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
  Fe  Fe0  1  0.14460000  0.14460000  0.14460000  1.0
  Fe  Fe1  1  0.35547800  0.35547800  0.35547800  1.0
  Fe  Fe2  1  0.64290500  0.64290500  0.64290500  1.0
  Cu  Cu3  1  0.00931800  0.00931800  0.00931800  1.0
  Cu  Cu4  1  0.50012700  0.50012700  0.50012700  1.0
  Te  Te5  1  0.85701600  0.85701600  0.85701600  1.0
  P  P6  1  0.25291800  0.95520400  0.53686900  1.0
  P  P7  1  0.53686900  0.25291800  0.95520400  1.0
  P  P8  1  0.95520400  0.53686900  0.25291800  1.0
  P  P9  1  0.04517500  0.45373300  0.74486500  1.0
  P  P10  1  0.45373300  0.74486500  0.04517500  1.0
  P  P11  1  0.74486500  0.04517500  0.45373300  1.0
  O  O12  1  0.11574600  0.51163000  0.29937700  1.0
  O  O13  1  0.29937700  0.11574600  0.51163000  1.0
  O  O14  1  0.05692500  0.26856300  0.91419900  1.0
  O  O15  1  0.51163000  0.29937700  0.11574600  1.0
  O  O16  1  0.01414900  0.61951900  0.80394400  1.0
  O  O17  1  0.23653700  0.44577300  0.58334700  1.0
  O  O18  1  0.26856300  0.91419900  0.05692500  1.0
  O  O19  1  0.44577300  0.58334700  0.23653700  1.0
  O  O20  1  0.18563900  0.99392100  0.38611400  1.0
  O  O21  1  0.58334700  0.23653700  0.44577300  1.0
  O  O22  1  0.07909600  0.94134400  0.73897600  1.0
  O  O23  1  0.38611400  0.18563900  0.99392100  1.0
  O  O24  1  0.61951900  0.80394400  0.01414900  1.0
  O  O25  1  0.91419900  0.05692500  0.26856300  1.0
  O  O26  1  0.40905600  0.76032400  0.56344700  1.0
  O  O27  1  0.80394400  0.01414900  0.61951900  1.0
  O  O28  1  0.56344700  0.40905600  0.76032400  1.0
  O  O29  1  0.73897600  0.07909600  0.94134400  1.0
  O  O30  1  0.76032400  0.56344700  0.40905600  1.0
  O  O31  1  0.99392100  0.38611400  0.18563900  1.0
  O  O32  1  0.50246400  0.68866100  0.88304400  1.0
  O  O33  1  0.94134400  0.73897600  0.07909600  1.0
  O  O34  1  0.68866100  0.88304400  0.50246400  1.0
  O  O35  1  0.88304400  0.50246400  0.68866100  1.0

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