PrSi2Ru

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-31083 · Space group: P2_1/m (#11)

Materials Project API

Basic Information

Formula

PrSi2Ru

MP-ID

mp-31083

Elements

Sites

Density

6.6089

g/cm³

Volume

149.83

Å³

Cell a

4.0954

Cell b

4.4985

Cell c

8.3223

α Angle

102.27

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/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
10.88	8.1324	32.1	(0,0,1)
20.20	4.3958	3.4	(0,1,0)
20.83	4.2645	24.4	(0,1,-1)
21.86	4.0662	11.4	(0,0,2)
24.33	3.6578	13.8	(1,0,1)
24.99	3.5633	2.5	(0,1,1)
29.82	2.9965	54.0	(1,1,0)
30.26	2.9539	100.0	(1,1,-1)
30.99	2.8855	74.8	(1,0,2)
33.03	2.7116	56.5	(0,1,2)
33.04	2.7108	10.8	(0,0,3)
33.33	2.6882	76.9	(1,1,1)
34.51	2.5986	19.5	(1,1,-2)
35.00	2.5634	68.4	(0,1,-3)
39.87	2.2609	4.1	(1,1,2)
39.88	2.2605	63.9	(1,0,3)
40.16	2.2453	44.1	(0,2,-1)
41.07	2.1979	4.1	(0,2,0)
42.39	2.1323	3.1	(0,2,-2)
44.23	2.0477	50.2	(2,0,0)
44.95	2.0166	11.7	(0,2,1)
44.97	2.0156	4.0	(0,1,-4)
45.69	1.9857	1.7	(2,0,1)
46.10	1.9688	7.9	(1,2,-1)

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Energy Properties

Formation Energy/atom

-0.82577

eV/atom

Energy/atom

-7.05590

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.9711

eV/atom

Volume/atom

18.73

Å³

c/a Ratio

2.0321

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

Si · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

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

6.1892

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.158%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3961

smaller = more stable mixing

VEC

4.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.510

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.469

Family

Interstitial Alloy

Matrix Element

Si · 0.500

Related Tasks

Related computation task IDs (5)

aaadmvbv aaadsyii aaaelyre aaaeuula aaafwxka

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-31083

Reference Citation

The crystal structure and related material properties of PrSi2Ru were obtained from the Materials Project database (MP-ID: mp-31083, 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_PrSi2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.09543420
_cell_length_b   4.49850182
_cell_length_c   8.32232314
_cell_angle_alpha   102.26540870
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrSi2Ru
_chemical_formula_sum   'Pr2 Si4 Ru2'
_cell_volume   149.82501690
_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  0.25000000  0.40979464  0.79838784  1.0
  Pr  Pr1  1  0.75000000  0.59020536  0.20161216  1.0
  Si  Si2  1  0.25000000  0.66903220  0.49326456  1.0
  Si  Si3  1  0.75000000  0.33096780  0.50673544  1.0
  Si  Si4  1  0.75000000  0.96185229  0.90743070  1.0
  Si  Si5  1  0.25000000  0.03814771  0.09256930  1.0
  Ru  Ru6  1  0.75000000  0.88044085  0.61167611  1.0
  Ru  Ru7  1  0.25000000  0.11955915  0.38832389  1.0

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