NiAgTe2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-976804 · Space group: R3m (#160)

Materials Project API

Basic Information

Formula

NiAgTe2

MP-ID

mp-976804

Elements

Sites

Density

7.1623

g/cm³

Volume

97.78

Å³

Cell a

4.0049

Cell b

4.0049

Cell c

7.4096

α Angle

74.32

β Angle

74.32

γ Angle

60.00

Space Group

R3m

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
12.57	7.0396	23.2	(0,0,1)
25.30	3.5198	6.9	(0,0,2)
26.04	3.4225	12.8	(1,1,1)
26.04	3.4225	25.6	(1,0,0)
27.06	3.2952	32.9	(1,1,0)
27.06	3.2952	65.8	(1,0,1)
30.85	2.8988	15.5	(1,1,2)
30.85	2.8988	31.0	(1,0,-1)
33.43	2.6805	9.6	(1,1,-1)
33.43	2.6804	19.2	(1,0,2)
38.36	2.3465	12.6	(0,0,3)
39.59	2.2763	100.0	(1,1,3)
43.06	2.1006	35.8	(1,1,-2)
45.29	2.0025	56.2	(2,1,1)
45.29	2.0025	28.1	(1,-1,0)
47.19	1.9261	3.3	(2,1,2)
47.19	1.9261	1.6	(1,-1,1)
50.60	1.8038	2.0	(1,0,-3)
51.96	1.7599	1.5	(0,0,4)
52.58	1.7405	3.6	(2,1,3)
52.58	1.7405	1.8	(1,-1,2)
52.98	1.7284	1.7	(2,2,1)
52.98	1.7284	3.3	(2,0,1)
53.55	1.7113	4.9	(2,2,2)

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Energy Properties

Formation Energy/atom

-0.05774

eV/atom

Energy/atom

-21.10075

eV/atom

Energy above Hull

0.1113

eV/atom

Uncorrected Energy

-3.7814

eV/atom

Volume/atom

24.45

Å³

c/a Ratio

1.8501

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Te · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

2.7219

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.607%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.0903

smaller = more stable mixing

VEC

7.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

3.500

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.434

Family

Te-rich Multi-Component

Matrix Element

Te · 0.500

Related Tasks

Related computation task IDs (5)

aaadmpno aaaeumap aaafaiir aaafapxn aaafiies

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-976804

Reference Citation

The crystal structure and related material properties of NiAgTe2 were obtained from the Materials Project database (MP-ID: mp-976804, 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_NiAgTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.00491466
_cell_length_b   4.00491466
_cell_length_c   7.40957363
_cell_angle_alpha   74.32069196
_cell_angle_beta   74.32069196
_cell_angle_gamma   59.99998909
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiAgTe2
_chemical_formula_sum   'Ni1 Ag1 Te2'
_cell_volume   97.78276526
_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
  Ni  Ni0  1  0.99858600  0.99858600  0.00424200  1.0
  Ag  Ag1  1  0.14434400  0.14434400  0.56696800  1.0
  Te  Te2  1  0.27242600  0.27242600  0.18272200  1.0
  Te  Te3  1  0.72864300  0.72864300  0.81407100  1.0

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