CuTe(PO4)2

High-Entropy Materials HEA

MP-ID: mp-756522 · Space group: P2_1/m (#11)

Materials Project API

Basic Information

Formula

CuTe(PO4)2

MP-ID

mp-756522

Elements

Sites

Density

3.9784

g/cm³

Volume

318.13

Å³

Cell a

6.5191

Cell b

4.9454

Cell c

9.9193

α Angle

84.14

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/m

Point Group

2/m

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
8.96	9.8675	2.9	(0,0,1)
16.30	5.4393	23.7	(1,0,1)
17.98	4.9338	82.6	(0,0,2)
18.03	4.9196	11.0	(0,1,0)
19.32	4.5939	37.4	(0,1,1)
20.98	4.2337	29.4	(0,1,-1)
23.69	3.7552	68.9	(1,1,1)
24.21	3.6763	29.1	(0,1,2)
25.08	3.5506	70.7	(1,1,-1)
27.11	3.2892	3.2	(0,0,3)
27.36	3.2596	100.0	(2,0,0)
27.86	3.2022	6.9	(1,1,2)
30.22	2.9574	20.2	(1,1,-2)
30.44	2.9366	2.7	(1,0,3)
31.13	2.8731	16.5	(0,1,3)
32.93	2.7196	13.6	(2,0,2)
32.96	2.7173	4.2	(2,1,0)
33.72	2.6584	14.8	(2,1,1)
34.10	2.6291	50.4	(1,1,3)
34.31	2.6139	9.0	(0,1,-3)
34.73	2.5828	12.9	(2,1,-1)
36.53	2.4598	1.4	(0,2,0)
36.74	2.4461	12.8	(0,2,1)
36.85	2.4389	1.1	(2,1,2)

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Energy Properties

Formation Energy/atom

-2.02638

eV/atom

Energy/atom

-6.83114

eV/atom

Energy above Hull

0.0522

eV/atom

Uncorrected Energy

-6.3731

eV/atom

Volume/atom

13.26

Å³

c/a Ratio

1.5216

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0008

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.006290

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

0.9831

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1734

J/mol·K

Ω Parameter

2.7617

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.360%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6377

smaller = more stable mixing

VEC

4.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.778

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7091

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzhuw aaadytga

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-756522

Reference Citation

The crystal structure and related material properties of CuTe(PO4)2 were obtained from the Materials Project database (MP-ID: mp-756522, 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_CuTe(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.51911900
_cell_length_b   4.94540200
_cell_length_c   9.91929849
_cell_angle_alpha   84.14443800
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuTe(PO4)2
_chemical_formula_sum   'Cu2 Te2 P4 O16'
_cell_volume   318.12623998
_cell_formula_units_Z   2
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
  Cu  Cu0  1  0.25000000  0.91448900  0.71751600  1.0
  Cu  Cu1  1  0.75000000  0.08551100  0.28248400  1.0
  Te  Te2  1  0.75000000  0.45527700  0.78644000  1.0
  Te  Te3  1  0.25000000  0.54472300  0.21356000  1.0
  P  P4  1  0.25000000  0.39473900  0.90077700  1.0
  P  P5  1  0.75000000  0.92014200  0.58878600  1.0
  P  P6  1  0.25000000  0.07985800  0.41121400  1.0
  P  P7  1  0.75000000  0.60526100  0.09922300  1.0
  O  O8  1  0.75000000  0.70234900  0.94268100  1.0
  O  O9  1  0.25000000  0.70762800  0.88735800  1.0
  O  O10  1  0.06056500  0.27317900  0.83386300  1.0
  O  O11  1  0.43943500  0.27317900  0.83386300  1.0
  O  O12  1  0.93227000  0.76250800  0.67355900  1.0
  O  O13  1  0.56773000  0.76250800  0.67355900  1.0
  O  O14  1  0.75000000  0.22519400  0.59919400  1.0
  O  O15  1  0.25000000  0.15066900  0.55680100  1.0
  O  O16  1  0.75000000  0.84933100  0.44319900  1.0
  O  O17  1  0.25000000  0.77480600  0.40080600  1.0
  O  O18  1  0.06773000  0.23749200  0.32644100  1.0
  O  O19  1  0.43227000  0.23749200  0.32644100  1.0
  O  O20  1  0.56056500  0.72682100  0.16613700  1.0
  O  O21  1  0.93943500  0.72682100  0.16613700  1.0
  O  O22  1  0.75000000  0.29237200  0.11264200  1.0
  O  O23  1  0.25000000  0.29765100  0.05731900  1.0

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