KNdAgTe4

High-Entropy Materials HEA

MP-ID: mp-3292992 · Space group: P4/nmm (#129)

Materials Project API

Basic Information

Formula

KNdAgTe4

MP-ID

mp-3292992

Elements

Sites

Density

6.0701

g/cm³

Volume

438.57

Å³

Cell a

4.4511

Cell b

4.4530

Cell c

22.1274

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/nmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Yes

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
3.99	22.1274	37.5	(0,0,1)
7.99	11.0637	32.1	(0,0,2)
12.00	7.3758	67.8	(0,0,3)
16.02	5.5318	5.2	(0,0,4)
20.06	4.4255	2.3	(0,0,5)
20.34	4.3654	4.2	(0,1,1)
20.35	4.3637	4.2	(1,0,1)
23.33	3.8121	14.7	(0,1,3)
23.34	3.8109	14.8	(1,0,3)
24.13	3.6879	10.3	(0,0,6)
25.68	3.4688	13.5	(0,1,4)
25.69	3.4679	13.5	(1,0,4)
28.23	3.1611	41.9	(0,0,7)
28.35	3.1481	2.2	(1,1,0)
28.64	3.1167	19.9	(1,1,1)
29.50	3.0279	70.4	(1,1,2)
30.88	2.8954	82.0	(1,1,3)
31.50	2.8403	13.4	(0,1,6)
31.50	2.8398	13.4	(1,0,6)
32.37	2.7659	3.1	(0,0,8)
32.73	2.7360	100.0	(1,1,4)
34.81	2.5776	19.2	(0,1,7)
34.81	2.5773	19.1	(1,0,7)
34.98	2.5652	14.7	(1,1,5)

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Energy Properties

Formation Energy/atom

-1.00356

eV/atom

Energy/atom

-23.64086

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.6409

eV/atom

Volume/atom

31.33

Å³

c/a Ratio

4.9712

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0051

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Te · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1537

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5922

J/mol·K

Ω Parameter

2.7115

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.577%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5013

smaller = more stable mixing

VEC

4.429

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.911

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8322

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjho

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292992

Reference Citation

The crystal structure and related material properties of KNdAgTe4 were obtained from the Materials Project database (MP-ID: mp-3292992, 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_KNdAgTe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.45107746
_cell_length_b   4.45295070
_cell_length_c   22.12735534
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KNdAgTe4
_chemical_formula_sum   'K2 Nd2 Ag2 Te8'
_cell_volume   438.57366379
_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
  K  K0  1  0.74999900  0.74999900  0.15086729  1.0
  K  K1  1  0.25000000  0.25000000  0.84913271  1.0
  Nd  Nd2  1  0.25000000  0.25000000  0.40473089  1.0
  Nd  Nd3  1  0.74999900  0.74999900  0.59526911  1.0
  Ag  Ag4  1  0.74999900  0.25000000  0.00000060  1.0
  Ag  Ag5  1  0.25000000  0.74999900  0.00000040  1.0
  Te  Te6  1  0.25000000  0.25000000  0.08171951  1.0
  Te  Te7  1  0.74999900  0.25000000  0.28934565  1.0
  Te  Te8  1  0.25000000  0.74999900  0.28938010  1.0
  Te  Te9  1  0.74999900  0.74999900  0.44644422  1.0
  Te  Te10  1  0.25000000  0.25000000  0.55355578  1.0
  Te  Te11  1  0.74999900  0.25000000  0.71061890  1.0
  Te  Te12  1  0.25000000  0.74999900  0.71065435  1.0
  Te  Te13  1  0.74999900  0.74999900  0.91828049  1.0

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