CaCu2(TeO4)2

High-Entropy Materials HEA

MP-ID: mp-1041089 · Space group: P2_1/c (#14)

Materials Project API

Basic Information

Formula

CaCu2(TeO4)2

MP-ID

mp-1041089

Elements

Sites

Density

4.6751

g/cm³

Volume

781.94

Å³

Cell a

6.7289

Cell b

8.8036

Cell c

13.2029

α Angle

90.00

β Angle

91.26

γ Angle

90.00

Space Group

P2_1/c

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
13.42	6.5999	3.5	(0,0,2)
16.58	5.3453	23.5	(1,1,0)
16.79	5.2807	1.7	(0,1,2)
17.79	4.9849	15.1	(1,1,-1)
18.01	4.9247	4.2	(1,1,1)
20.17	4.4018	28.3	(0,2,0)
21.21	4.1898	26.2	(1,1,-2)
21.28	4.1758	27.3	(0,2,1)
21.58	4.1188	8.1	(1,1,2)
22.59	3.9357	19.8	(0,1,3)
24.16	3.6834	1.5	(1,2,0)
24.31	3.6620	12.0	(0,2,2)
25.02	3.5590	36.2	(1,2,-1)
25.18	3.5368	13.4	(1,2,1)
26.00	3.4266	21.8	(1,1,-3)
26.46	3.3683	31.8	(1,1,3)
27.02	3.2999	96.3	(0,0,4)
27.59	3.2330	34.5	(1,2,-2)
27.88	3.2000	5.3	(1,2,2)
28.41	3.1421	27.3	(2,1,0)
28.89	3.0900	1.3	(0,1,4)
29.08	3.0710	26.3	(2,1,-1)
29.35	3.0427	100.0	(2,1,1)
29.54	3.0239	2.8	(2,0,-2)

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Energy Properties

Formation Energy/atom

-1.53424

eV/atom

Energy/atom

-5.84764

eV/atom

Energy above Hull

0.1551

eV/atom

Uncorrected Energy

-5.4249

eV/atom

Volume/atom

15.04

Å³

c/a Ratio

1.9621

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.1187

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.001430

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.615

Element Family

Metalloid-Nonmetal

Solute Fraction

0.385

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0720

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9127

J/mol·K

Ω Parameter

5.9120

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

48.291%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8374

smaller = more stable mixing

VEC

4.923

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.663

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7733

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaeggnq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1041089

Reference Citation

The crystal structure and related material properties of CaCu2(TeO4)2 were obtained from the Materials Project database (MP-ID: mp-1041089, 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_CaCu2(TeO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.72893543
_cell_length_b   8.80362700
_cell_length_c   13.20288158
_cell_angle_alpha   90.00000000
_cell_angle_beta   91.25958938
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCu2(TeO4)2
_chemical_formula_sum   'Ca4 Cu8 Te8 O32'
_cell_volume   781.93700790
_cell_formula_units_Z   4
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
  Ca  Ca0  1  0.12672100  0.15874900  0.04489900  1.0
  Ca  Ca1  1  0.87327900  0.84125100  0.95510100  1.0
  Ca  Ca2  1  0.87327900  0.65874900  0.45510100  1.0
  Ca  Ca3  1  0.12672100  0.34125100  0.54489900  1.0
  Cu  Cu4  1  0.72729200  0.19309200  0.88339000  1.0
  Cu  Cu5  1  0.39640300  0.05350900  0.62978000  1.0
  Cu  Cu6  1  0.60359700  0.94649100  0.37022000  1.0
  Cu  Cu7  1  0.27270800  0.80690800  0.11661000  1.0
  Cu  Cu8  1  0.72729200  0.30690800  0.38339000  1.0
  Cu  Cu9  1  0.39640300  0.44649100  0.12978000  1.0
  Cu  Cu10  1  0.27270800  0.69309200  0.61661000  1.0
  Cu  Cu11  1  0.60359700  0.55350900  0.87022000  1.0
  Te  Te12  1  0.08746400  0.45578400  0.84192900  1.0
  Te  Te13  1  0.08746400  0.04421600  0.34192900  1.0
  Te  Te14  1  0.64677200  0.10750800  0.14189100  1.0
  Te  Te15  1  0.91253600  0.95578400  0.65807100  1.0
  Te  Te16  1  0.35322800  0.89249200  0.85810900  1.0
  Te  Te17  1  0.35322800  0.60750800  0.35810900  1.0
  Te  Te18  1  0.64677200  0.39249200  0.64189100  1.0
  Te  Te19  1  0.91253600  0.54421600  0.15807100  1.0
  O  O20  1  0.01434800  0.23686400  0.38947900  1.0
  O  O21  1  0.67164800  0.01484100  0.59721800  1.0
  O  O22  1  0.21002200  0.58653500  0.49296500  1.0
  O  O23  1  0.78997800  0.08653500  0.00703500  1.0
  O  O24  1  0.01434800  0.26313600  0.88947900  1.0
  O  O25  1  0.98565200  0.76313600  0.61052100  1.0
  O  O26  1  0.10121800  0.09431800  0.61034600  1.0
  O  O27  1  0.52320000  0.91644900  0.14166400  1.0
  O  O28  1  0.52320000  0.58355100  0.64166400  1.0
  O  O29  1  0.34442500  0.86743800  0.69575800  1.0
  O  O30  1  0.65557500  0.36743800  0.80424200  1.0
  O  O31  1  0.47680000  0.08355100  0.85833600  1.0
  O  O32  1  0.89878200  0.90568200  0.38965400  1.0
  O  O33  1  0.90515600  0.53305200  0.29726800  1.0
  O  O34  1  0.43012100  0.26666600  0.59838200  1.0
  O  O35  1  0.43012100  0.23333400  0.09838200  1.0
  O  O36  1  0.09484400  0.03305200  0.20273200  1.0
  O  O37  1  0.47680000  0.41644900  0.35833600  1.0
  O  O38  1  0.09484400  0.46694800  0.70273200  1.0
  O  O39  1  0.78997800  0.41346500  0.50703500  1.0
  O  O40  1  0.67164800  0.48515900  0.09721800  1.0
  O  O41  1  0.65557500  0.13256200  0.30424200  1.0
  O  O42  1  0.98565200  0.73686400  0.11052100  1.0
  O  O43  1  0.10121800  0.40568200  0.11034600  1.0
  O  O44  1  0.21002200  0.91346500  0.99296500  1.0
  O  O45  1  0.56987800  0.76666600  0.90161800  1.0
  O  O46  1  0.32835200  0.98515900  0.40278200  1.0
  O  O47  1  0.32835200  0.51484100  0.90278200  1.0
  O  O48  1  0.89878200  0.59431800  0.88965400  1.0
  O  O49  1  0.56987800  0.73333400  0.40161800  1.0
  O  O50  1  0.34442500  0.63256200  0.19575800  1.0
  O  O51  1  0.90515600  0.96694800  0.79726800  1.0

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