Co3Ni2Te3O16

High-Entropy Materials HEA

MP-ID: mp-757443 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Co3Ni2Te3O16

MP-ID

mp-757443

Elements

Sites

Density

5.5515

g/cm³

Volume

279.07

Å³

Cell a

5.8925

Cell b

5.8925

Cell c

9.1732

α Angle

89.91

β Angle

89.91

γ Angle

61.19

Space Group

Point Group

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
9.64	9.1732	3.8	(0,0,0,1)
17.18	5.1629	2.8	(1,0,-1,0)
17.48	5.0723	10.8	(1,1,-2,0)
19.35	4.5866	100.0	(0,0,0,2)
19.72	4.5010	41.1	(1,0,-1,1)
19.74	4.4974	24.8	(1,0,-1,-1)
19.99	4.4424	30.3	(1,1,-2,1)
20.02	4.4354	8.9	(1,1,-2,-1)
25.97	3.4305	13.0	(1,0,-1,2)
26.00	3.4273	8.7	(1,0,-1,-2)
26.17	3.4052	8.1	(1,1,-2,2)
26.22	3.3988	14.1	(1,1,-2,-2)
29.21	3.0577	1.4	(0,0,0,3)
30.34	2.9456	1.1	(2,1,-3,0)
31.38	2.8504	10.3	(1,-1,0,1)
34.06	2.6320	7.8	(1,0,-1,3)
34.09	2.6298	13.4	(1,0,-1,-3)
34.21	2.6209	4.2	(1,1,-2,3)
34.27	2.6165	6.2	(1,1,-2,-3)
34.75	2.5814	16.3	(2,0,-2,0)
35.39	2.5362	7.3	(2,2,-4,0)
35.77	2.5100	16.2	(1,-1,0,2)
36.14	2.4855	27.9	(2,0,-2,1)
36.16	2.4843	32.9	(2,0,-2,-1)

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Energy Properties

Formation Energy/atom

-1.20768

eV/atom

Energy/atom

-6.27259

eV/atom

Energy above Hull

0.1287

eV/atom

Uncorrected Energy

-5.3981

eV/atom

Volume/atom

11.63

Å³

c/a Ratio

1.5568

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.9978

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.017910

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

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9972

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2911

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.085%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6954

smaller = more stable mixing

VEC

5.125

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7194

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaecesp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-757443

Reference Citation

The crystal structure and related material properties of Co3Ni2Te3O16 were obtained from the Materials Project database (MP-ID: mp-757443, 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_Co3Ni2Te3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.89248476
_cell_length_b   5.89248476
_cell_length_c   9.17317096
_cell_angle_alpha   89.90798981
_cell_angle_beta   89.90798981
_cell_angle_gamma   61.18507127
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co3Ni2Te3O16
_chemical_formula_sum   'Co3 Ni2 Te3 O16'
_cell_volume   279.06769242
_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
  Co  Co0  1  0.83106100  0.83106100  0.78784200  1.0
  Co  Co1  1  0.66126000  0.16884200  0.28902200  1.0
  Co  Co2  1  0.16884200  0.66126000  0.28902200  1.0
  Ni  Ni3  1  0.67895100  0.67895100  0.49172600  1.0
  Ni  Ni4  1  0.34588900  0.34588900  0.02535200  1.0
  Te  Te5  1  0.82874900  0.33590800  0.78587700  1.0
  Te  Te6  1  0.33590800  0.82874900  0.78587700  1.0
  Te  Te7  1  0.16501600  0.16501600  0.28933000  1.0
  O  O8  1  0.83680700  0.32270600  0.39960800  1.0
  O  O9  1  0.51154000  0.51154000  0.66218700  1.0
  O  O10  1  0.67017900  0.67017900  0.90462100  1.0
  O  O11  1  0.99471400  0.99471400  0.67291800  1.0
  O  O12  1  0.99501500  0.99501500  0.18312700  1.0
  O  O13  1  0.32270600  0.83680700  0.39960800  1.0
  O  O14  1  0.95938900  0.52459900  0.66924800  1.0
  O  O15  1  0.52459900  0.95938900  0.66924800  1.0
  O  O16  1  0.16700500  0.16700500  0.89969700  1.0
  O  O17  1  0.84007800  0.84007800  0.38466000  1.0
  O  O18  1  0.48346700  0.04550100  0.16397100  1.0
  O  O19  1  0.04550100  0.48346700  0.16397100  1.0
  O  O20  1  0.33748400  0.33748400  0.39657200  1.0
  O  O21  1  0.67857500  0.16084900  0.89673100  1.0
  O  O22  1  0.47946400  0.47946400  0.17711300  1.0
  O  O23  1  0.16084900  0.67857500  0.89673100  1.0

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