InAgTe2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-675371 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula

InAgTe2

MP-ID

mp-675371

Elements

Sites

Density

5.4576

g/cm³

Volume

872.41

Å³

Cell a

4.7898

Cell b

4.7898

Cell c

43.9097

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P3m1

Point Group

Crystal System

Trigonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
2.01	43.9097	1.8	(0,0,0,1)
22.27	3.9918	1.7	(0,0,0,11)
22.92	3.8803	100.0	(1,0,-1,4)
24.32	3.6591	34.0	(0,0,0,12)
26.39	3.3777	1.6	(0,0,0,13)
26.94	3.3093	1.0	(1,0,-1,8)
37.56	2.3949	60.2	(2,-1,-1,0)
37.61	2.3917	4.0	(1,0,-1,15)
39.37	2.2888	41.4	(1,0,-1,16)
41.17	2.1926	1.3	(1,-1,0,17)
41.17	2.1926	2.6	(1,0,-1,17)
44.10	2.0536	1.1	(2,-1,-1,11)
44.45	2.0380	16.9	(2,0,-2,4)
44.90	2.0189	1.6	(1,0,-1,19)
45.25	2.0039	37.9	(2,-1,-1,12)
46.48	1.9536	2.0	(2,-1,-1,13)
46.82	1.9405	7.0	(1,0,-1,20)
48.77	1.8671	1.0	(1,0,-1,21)
55.54	1.6547	14.8	(2,0,-2,16)
56.94	1.6172	1.5	(2,0,-2,17)
59.56	1.5521	4.6	(3,-2,-1,4)
59.56	1.5521	9.3	(3,-1,-2,4)
61.22	1.5141	1.3	(1,0,-1,27)
61.51	1.5077	1.0	(2,-2,0,20)

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Energy Properties

Formation Energy/atom

-0.10046

eV/atom

Energy/atom

-23.79269

eV/atom

Energy above Hull

0.2757

eV/atom

Uncorrected Energy

-2.9785

eV/atom

Volume/atom

36.35

Å³

c/a Ratio

9.1674

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0020

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

6.7209

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.603%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1335

smaller = more stable mixing

VEC

5.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.325

Family

Te-rich Multi-Component

Matrix Element

Te · 0.500

Related Tasks

Related computation task IDs (1)

aaaecbqw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-675371

Reference Citation

The crystal structure and related material properties of InAgTe2 were obtained from the Materials Project database (MP-ID: mp-675371, 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_InAgTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.78978433
_cell_length_b   4.78978433
_cell_length_c   43.90969800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000451
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InAgTe2
_chemical_formula_sum   'In6 Ag6 Te12'
_cell_volume   872.41470895
_cell_formula_units_Z   6
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
  In  In0  1  0.33333300  0.66666700  0.01031700  1.0
  In  In1  1  0.00000000  0.00000000  0.91810400  1.0
  In  In2  1  0.66666700  0.33333300  0.83156000  1.0
  In  In3  1  0.33333300  0.66666700  0.74758000  1.0
  In  In4  1  0.66666700  0.33333300  0.57593800  1.0
  In  In5  1  0.00000000  0.00000000  0.66295600  1.0
  Ag  Ag6  1  0.00000000  0.00000000  0.41359700  1.0
  Ag  Ag7  1  0.33333300  0.66666700  0.48838900  1.0
  Ag  Ag8  1  0.66666700  0.33333300  0.33160900  1.0
  Ag  Ag9  1  0.00000000  0.00000000  0.16700200  1.0
  Ag  Ag10  1  0.33333300  0.66666700  0.24931500  1.0
  Ag  Ag11  1  0.66666700  0.33333300  0.08570800  1.0
  Te  Te12  1  0.00000000  0.00000000  0.98499400  1.0
  Te  Te13  1  0.66666700  0.33333300  0.89893300  1.0
  Te  Te14  1  0.33333300  0.66666700  0.81487900  1.0
  Te  Te15  1  0.00000000  0.00000000  0.73010500  1.0
  Te  Te16  1  0.66666700  0.33333300  0.64347300  1.0
  Te  Te17  1  0.33333300  0.66666700  0.55411700  1.0
  Te  Te18  1  0.00000000  0.00000000  0.47722100  1.0
  Te  Te19  1  0.66666700  0.33333300  0.39572900  1.0
  Te  Te20  1  0.33333300  0.66666700  0.31358000  1.0
  Te  Te21  1  0.00000000  0.00000000  0.23160700  1.0
  Te  Te22  1  0.66666700  0.33333300  0.15042300  1.0
  Te  Te23  1  0.33333300  0.66666700  0.07286100  1.0

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