AgAsRu2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-631567 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

AgAsRu2

MP-ID

mp-631567

Elements

Sites

Density

10.1854

g/cm³

Volume

62.76

Å³

Cell a

4.4606

Cell b

4.4606

Cell c

4.4606

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F-43m

Point Group

-43m

Crystal System

Cubic

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 6)

2θ	d (Å)	I	hkl
24.44	3.6420	1.2	(1,1,1)
28.30	3.1541	1.1	(1,1,0)
40.44	2.2303	100.0	(2,1,1)
58.53	1.5770	16.4	(2,2,0)
73.55	1.2877	32.6	(3,3,2)
87.47	1.1151	10.6	(4,2,2)

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Energy Properties

Formation Energy/atom

0.49340

eV/atom

Energy/atom

-21.23471

eV/atom

Energy above Hull

0.6647

eV/atom

Uncorrected Energy

-5.9944

eV/atom

Volume/atom

15.69

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0071

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000110

μB/Å³

Elastic Properties

K_VRH

170.769

GPa

G_VRH

-8.309

GPa

Young's Modulus E

GPa

Poisson Ratio ν

0.525

Pugh Ratio K/G

-20.552

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-7.972

Lame λ

176.308

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ru · 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

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

7.5119

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.967%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1143

smaller = more stable mixing

VEC

7.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

2.169

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.269

Family

Ru-rich Multi-Component

Matrix Element

Ru · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

-7.9720

Homogeneous Poisson ν

0.5250

Homogeneity

0.5250

Related Tasks

Related computation task IDs (5)

aaaddsdq aaadnylh aaadwoxg aaaethmz aaafizqh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631567

Reference Citation

The crystal structure and related material properties of AgAsRu2 were obtained from the Materials Project database (MP-ID: mp-631567, 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_AgAsRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.46055403
_cell_length_b   4.46055403
_cell_length_c   4.46055403
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AgAsRu2
_chemical_formula_sum   'Ag1 As1 Ru2'
_cell_volume   62.75544507
_cell_formula_units_Z   1
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  0.50000000  1.0
  As  As1  1  0.75000000  0.75000000  0.75000000  1.0
  Ru  Ru2  1  0.00000000  0.00000000  0.00000000  1.0
  Ru  Ru3  1  0.25000000  0.25000000  0.25000000  1.0

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