AgTe2Au

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-31495 · Space group: Pmma (#51)

Materials Project API

Basic Information

Formula

AgTe2Au

MP-ID

mp-31495

Elements

Sites

Density

8.7020

g/cm³

Volume

213.73

Å³

Cell a

4.7758

Cell b

4.9908

Cell c

8.9673

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmma

Point Group

mmm

Crystal System

Orthorhombic

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
17.77	4.9908	4.2	(0,1,0)
18.58	4.7758	4.2	(1,0,0)
19.80	4.4836	1.7	(0,0,2)
25.82	3.4505	21.9	(1,1,0)
26.73	3.3353	3.4	(0,1,2)
27.28	3.2688	2.9	(1,0,2)
27.70	3.2203	44.8	(1,1,1)
32.75	2.7345	100.0	(1,1,2)
35.99	2.4954	34.8	(0,2,0)
37.67	2.3879	2.4	(2,0,0)
39.04	2.3075	6.5	(2,0,1)
39.90	2.2593	16.7	(1,1,3)
40.23	2.2418	25.5	(0,0,4)
40.80	2.2117	1.3	(1,2,0)
42.91	2.1076	29.8	(2,0,2)
44.65	2.0294	1.0	(1,0,4)
45.74	1.9835	1.6	(1,2,2)
46.79	1.9416	1.9	(2,1,2)
48.42	1.8799	8.1	(1,1,4)
48.81	1.8657	3.4	(2,0,3)
53.08	1.7253	1.7	(2,2,0)
54.14	1.6942	5.0	(2,2,1)
55.07	1.6677	20.2	(0,2,4)
56.29	1.6344	1.5	(2,0,4)

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Energy Properties

Formation Energy/atom

0.25945

eV/atom

Energy/atom

-30.43437

eV/atom

Energy above Hull

0.3578

eV/atom

Uncorrected Energy

-2.9641

eV/atom

Volume/atom

26.72

Å³

c/a Ratio

1.8777

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

3.1570

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

1.408%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2260

smaller = more stable mixing

VEC

7.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.750

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.309

Family

Te-rich Multi-Component

Matrix Element

Te · 0.500

Related Tasks

Related computation task IDs (5)

aaaddrqe aaadmone aaadszfd aaaeumwx aaafcsgc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-31495

Reference Citation

The crystal structure and related material properties of AgTe2Au were obtained from the Materials Project database (MP-ID: mp-31495, 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_AgTe2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.77579100
_cell_length_b   4.99079900
_cell_length_c   8.96725300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AgTe2Au
_chemical_formula_sum   'Ag2 Te4 Au2'
_cell_volume   213.73459135
_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
  Ag  Ag0  1  0.50000000  0.50000000  0.00000000  1.0
  Ag  Ag1  1  0.50000000  0.50000000  0.50000000  1.0
  Te  Te2  1  0.82308000  0.50000000  0.75000000  1.0
  Te  Te3  1  0.17692000  0.50000000  0.25000000  1.0
  Te  Te4  1  0.68233300  0.00000000  0.25000000  1.0
  Te  Te5  1  0.31766700  0.00000000  0.75000000  1.0
  Au  Au6  1  0.00000000  0.00000000  0.50000000  1.0
  Au  Au7  1  0.00000000  0.00000000  0.00000000  1.0

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