KAg3Se2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-9782 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

KAg3Se2

MP-ID

mp-9782

Elements

Sites

Density

5.9430

g/cm³

Volume

290.94

Å³

Cell a

4.3663

Cell b

8.5573

Cell c

8.8954

α Angle

114.25

β Angle

90.00

γ Angle

104.78

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

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
10.99	8.0531	100.0	(0,0,1)
11.81	7.4906	5.6	(0,1,0)
21.19	4.1919	3.3	(1,-1,0)
21.50	4.1330	1.4	(0,2,-1)
24.65	3.6123	1.6	(0,2,-2)
28.86	3.0934	7.6	(1,0,-2)
29.31	3.0476	1.4	(0,1,2)
29.90	2.9883	2.3	(1,-2,2)
30.22	2.9572	3.9	(0,1,-3)
31.71	2.8220	8.6	(0,2,-3)
32.16	2.7832	46.4	(1,-2,-1)
32.62	2.7455	1.4	(1,-1,-2)
32.73	2.7362	2.9	(0,3,-1)
33.23	2.6960	2.8	(0,3,-2)
33.38	2.6844	2.0	(0,0,3)
35.35	2.5391	26.1	(1,-3,2)
36.84	2.4401	5.7	(1,-2,3)
37.58	2.3935	1.7	(1,0,-3)
39.20	2.2984	1.3	(0,2,2)
39.96	2.2560	32.8	(1,-2,-2)
40.02	2.2530	26.2	(1,-3,3)
40.21	2.2425	2.5	(0,1,3)
40.89	2.2068	1.2	(0,2,-4)
41.19	2.1916	6.5	(0,1,-4)

Get direct link

Energy Properties

Formation Energy/atom

-0.56616

eV/atom

Energy/atom

-3.34150

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.9629

eV/atom

Volume/atom

24.24

Å³

c/a Ratio

2.0373

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

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

Ag · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

23.897%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5771

smaller = more stable mixing

VEC

7.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.603

Family

Ag-rich Multi-Component

Matrix Element

Ag · 0.500

Related Tasks

Related computation task IDs (5)

aaadnamd aaadtere aaaelpsg aaaetyym aaafjgia

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9782

Reference Citation

The crystal structure and related material properties of KAg3Se2 were obtained from the Materials Project database (MP-ID: mp-9782, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_KAg3Se2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.36629334
_cell_length_b   8.55728862
_cell_length_c   8.89543501
_cell_angle_alpha   114.24879385
_cell_angle_beta   90.00000000
_cell_angle_gamma   104.78077690
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KAg3Se2
_chemical_formula_sum   'K2 Ag6 Se4'
_cell_volume   290.93660899
_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  0.86406220  0.72812440  0.94898452  1.0
  K  K1  1  0.13593780  0.27187560  0.05101548  1.0
  Ag  Ag2  1  0.94360843  0.88721586  0.59707194  1.0
  Ag  Ag3  1  0.05639157  0.11278414  0.40292806  1.0
  Ag  Ag4  1  0.31243087  0.62486274  0.56348780  1.0
  Ag  Ag5  1  0.68756913  0.37513726  0.43651220  1.0
  Ag  Ag6  1  0.40801280  0.81602661  0.35473355  1.0
  Ag  Ag7  1  0.59198720  0.18397339  0.64526645  1.0
  Se  Se8  1  0.51523284  0.03046468  0.20887182  1.0
  Se  Se9  1  0.48476716  0.96953532  0.79112818  1.0
  Se  Se10  1  0.79724742  0.59449584  0.29385484  1.0
  Se  Se11  1  0.20275258  0.40550416  0.70614516  1.0

Get direct link