Pr(SiAu)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-31202 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Pr(SiAu)2

MP-ID

mp-31202

Elements

Sites

Density

10.2160

g/cm³

Volume

96.06

Å³

Cell a

4.3418

Cell b

4.3418

Cell c

5.9492

α Angle

111.40

β Angle

111.40

γ Angle

90.00

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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
17.40	5.0959	49.9	(0,0,1)
22.26	3.9945	18.5	(1,0,-1)
29.09	3.0701	19.2	(1,-1,0)
33.49	2.6756	21.4	(1,0,-2)
34.09	2.6298	100.0	(1,-1,-1)
34.09	2.6298	100.0	(1,-1,1)
35.22	2.5479	35.9	(0,0,2)
41.60	2.1709	69.1	(2,0,-1)
45.41	1.9972	4.8	(2,0,-2)
45.41	1.9972	14.3	(2,0,0)
46.31	1.9607	13.9	(1,-1,-2)
46.31	1.9607	13.9	(1,-1,2)
47.68	1.9074	4.6	(2,1,-2)
49.39	1.8451	6.5	(1,0,-3)
49.39	1.8451	2.2	(1,0,2)
53.98	1.6986	3.5	(0,0,3)
54.43	1.6858	4.0	(2,-1,-2)
54.43	1.6858	6.6	(1,2,-3)
55.62	1.6525	9.9	(2,0,-3)
55.62	1.6525	9.9	(0,2,1)
55.62	1.6525	19.8	(2,0,1)
60.29	1.5351	11.6	(2,-2,0)
60.29	1.5351	11.6	(2,2,-2)
62.49	1.4863	16.0	(1,-1,-3)

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Energy Properties

Formation Energy/atom

-0.61565

eV/atom

Energy/atom

-5.05442

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-30.2889

eV/atom

Volume/atom

19.21

Å³

c/a Ratio

1.3702

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 · 0.400

Element Family

Metalloid-Nonmetal

Solute Fraction

0.600

Interstitial Fraction

0.400

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

1.2944

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.624%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5216

smaller = more stable mixing

VEC

6.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.833

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.441

Family

Si-rich Multi-Component

Matrix Element

Si · 0.400

Related Tasks

Related computation task IDs (5)

aaadmugf aaaeimog aaaeuqwe aaafaney aaafjkcf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-31202

Reference Citation

The crystal structure and related material properties of Pr(SiAu)2 were obtained from the Materials Project database (MP-ID: mp-31202, 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…

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Raw CIF Data

# generated using pymatgen
data_Pr(SiAu)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.34184049
_cell_length_b   4.34183975
_cell_length_c   5.94924118
_cell_angle_alpha   111.40185855
_cell_angle_beta   111.40187418
_cell_angle_gamma   90.00000287
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr(SiAu)2
_chemical_formula_sum   'Pr1 Si2 Au2'
_cell_volume   96.06478684
_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
  Pr  Pr0  1  -0.00000000  -0.00000000  -0.00000000  1.0
  Si  Si1  1  0.61509545  0.61509545  0.23018990  1.0
  Si  Si2  1  0.38490455  0.38490455  0.76981010  1.0
  Au  Au3  1  0.25000000  0.75000000  0.50000000  1.0
  Au  Au4  1  0.75000000  0.25000000  0.50000000  1.0

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