AgAsSe

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-985442 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

AgAsSe

MP-ID

mp-985442

Elements

Sites

Density

5.4595

g/cm³

Volume

318.45

Å³

Cell a

4.0564

Cell b

6.2661

Cell c

12.5287

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

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
15.81	5.6043	1.9	(0,1,1)
25.63	3.4751	95.2	(0,1,3)
26.17	3.4052	100.0	(1,1,0)
26.17	3.4049	5.0	(1,0,2)
27.14	3.2860	18.1	(1,1,1)
28.50	3.1322	3.2	(0,0,4)
29.39	3.0395	2.3	(0,2,1)
31.94	2.8017	2.0	(0,1,4)
39.07	2.3055	25.9	(1,2,2)
39.07	2.3053	1.8	(1,1,4)
42.39	2.1321	73.3	(1,2,3)
43.33	2.0881	24.0	(0,0,6)
44.68	2.0282	24.5	(2,0,0)
44.91	2.0182	10.5	(1,1,5)
45.79	1.9815	14.0	(0,3,2)
46.40	1.9569	2.9	(0,2,5)
46.72	1.9441	10.8	(1,2,4)
48.75	1.8681	6.5	(0,3,3)
49.06	1.8570	7.0	(1,3,0)
49.63	1.8369	4.6	(1,3,1)
51.33	1.7801	27.1	(1,1,6)
51.88	1.7625	1.1	(1,2,5)
52.22	1.7517	25.7	(2,1,3)
52.67	1.7378	4.3	(0,3,4)

Get direct link

Energy Properties

Formation Energy/atom

-0.21894

eV/atom

Energy/atom

-3.88860

eV/atom

Energy above Hull

0.0168

eV/atom

Uncorrected Energy

-3.7313

eV/atom

Volume/atom

26.54

Å³

c/a Ratio

3.0886

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

Ag · 0.333

Element Family

4d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.966%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2547

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.503

Family

Ag-rich Multi-Component

Matrix Element

Ag · 0.333

Related Tasks

Related computation task IDs (5)

aaaddeut aaadmzto aaadtaqy aaaeudvc aaafcdfw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-985442

Reference Citation

The crystal structure and related material properties of AgAsSe were obtained from the Materials Project database (MP-ID: mp-985442, 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_AgAsSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.05637300
_cell_length_b   6.26614100
_cell_length_c   12.52866300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AgAsSe
_chemical_formula_sum   'Ag4 As4 Se4'
_cell_volume   318.45111513
_cell_formula_units_Z   4
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  0.25000000  0.92182900  0.84192400  1.0
  Ag  Ag1  1  0.25000000  0.57817100  0.34192400  1.0
  Ag  Ag2  1  0.75000000  0.42182900  0.65807600  1.0
  Ag  Ag3  1  0.75000000  0.07817100  0.15807600  1.0
  As  As4  1  0.25000000  0.87131700  0.48936000  1.0
  As  As5  1  0.25000000  0.62868300  0.98936000  1.0
  As  As6  1  0.75000000  0.37131700  0.01064000  1.0
  As  As7  1  0.75000000  0.12868300  0.51064000  1.0
  Se  Se8  1  0.25000000  0.80164300  0.16003900  1.0
  Se  Se9  1  0.25000000  0.69835700  0.66003900  1.0
  Se  Se10  1  0.75000000  0.30164300  0.33996100  1.0
  Se  Se11  1  0.75000000  0.19835700  0.83996100  1.0

Get direct link