PrSiAg

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1025028 · Space group: I4_1md (#109)

Materials Project API

Basic Information

Formula

PrSiAg

MP-ID

mp-1025028

Elements

Sites

Density

6.5720

g/cm³

Volume

139.91

Å³

Cell a

8.1917

Cell b

8.1917

Cell c

8.1917

α Angle

149.66

β Angle

149.66

γ Angle

43.45

Space Group

I4_1md

Point Group

4mm

Crystal System

Tetragonal

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
21.53	4.1271	5.7	(1,0,-1)
23.38	3.8050	10.0	(2,2,-2)
27.23	3.2748	41.4	(2,1,-2)
31.77	2.8166	100.0	(2,0,-1)
36.19	2.4821	50.6	(3,2,-3)
42.15	2.1439	36.4	(1,-1,1)
46.85	1.9392	23.5	(4,3,-4)
47.81	1.9025	1.5	(2,-1,-1)
47.81	1.9025	2.0	(4,4,-4)
48.75	1.8678	5.7	(3,1,-3)
50.91	1.7937	14.6	(3,0,-2)
56.74	1.6225	26.8	(4,1,-3)
58.69	1.5732	4.2	(5,4,-5)
61.13	1.5160	11.8	(2,-2,0)
64.83	1.4382	17.4	(5,2,-4)
65.61	1.4230	3.0	(5,3,-5)
66.38	1.4083	2.2	(4,0,-2)
68.16	1.3757	3.0	(3,0,-3)
69.05	1.3602	10.7	(6,4,-5)
70.55	1.3349	19.2	(3,-1,-2)
73.15	1.2937	6.2	(4,1,-4)
74.86	1.2683	4.1	(6,3,-5)
74.86	1.2683	3.2	(6,6,-6)
80.40	1.1943	4.7	(5,2,-5)

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Energy Properties

Formation Energy/atom

-0.46554

eV/atom

Energy/atom

-4.82012

eV/atom

Energy above Hull

0.0274

eV/atom

Uncorrected Energy

-4.8201

eV/atom

Volume/atom

23.32

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

79.699

GPa

G_VRH

25.792

GPa

Young's Modulus E

69.842

GPa

Poisson Ratio ν

0.354

Pugh Ratio K/G

3.090

Vickers Hardness Est.

0.577

GPa

Ductility

Brittle

Anisotropy

1.696

Lame λ

62.504

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pr · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.333

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

2.6260

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.805%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3703

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.788

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.411

Family

Pr-rich Multi-Component

Matrix Element

Pr · 0.333

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.6960

Homogeneous Poisson ν

0.3540

Debye Temperature

294.3

Sound Velocity

2,228.5

m/s

Homogeneity

0.3540

Related Tasks

Related computation task IDs (5)

aaadbzzq aaadokyq aaadwflw aaaeprsf aaafbkqj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025028

Reference Citation

The crystal structure and related material properties of PrSiAg were obtained from the Materials Project database (MP-ID: mp-1025028, 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_PrSiAg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.19170763
_cell_length_b   8.19170763
_cell_length_c   8.19170763
_cell_angle_alpha   149.65656036
_cell_angle_beta   149.65656036
_cell_angle_gamma   43.44576944
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrSiAg
_chemical_formula_sum   'Pr2 Si2 Ag2'
_cell_volume   139.90781370
_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
  Pr  Pr0  1  0.58108000  0.58108000  0.00000000  1.0
  Pr  Pr1  1  0.33108000  0.83108000  0.50000000  1.0
  Si  Si2  1  0.99972300  0.99972300  0.00000000  1.0
  Si  Si3  1  0.74972300  0.24972300  0.50000000  1.0
  Ag  Ag4  1  0.16619700  0.16619700  0.00000000  1.0
  Ag  Ag5  1  0.91619700  0.41619700  0.50000000  1.0

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