PaSi3Ni

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3249918 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

PaSi3Ni

MP-ID

mp-3249918

Elements

Sites

Density

7.6367

g/cm³

Volume

162.64

Å³

Cell a

10.5945

Cell b

10.5945

Cell c

3.9507

α Angle

90.00

β Angle

90.00

γ Angle

158.48

Space Group

Cmmm

Point Group

mmm

Crystal System

Orthorhombic

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
8.50	10.4083	100.0	(1,-1,0)
17.04	5.2042	47.2	(2,-2,0)
22.51	3.9507	24.8	(0,0,1)
22.89	3.8857	7.9	(1,0,0)
24.09	3.6936	27.8	(1,-1,1)
25.68	3.4694	23.6	(3,-3,0)
25.93	3.4362	33.5	(2,-1,0)
25.93	3.4362	33.5	(1,-2,0)
28.36	3.1467	5.6	(2,-2,1)
31.19	2.8675	19.7	(3,-2,0)
31.19	2.8675	19.7	(2,-3,0)
32.32	2.7703	30.4	(1,0,1)
34.40	2.6069	76.6	(3,-3,1)
34.47	2.6021	10.9	(4,-4,0)
34.60	2.5927	94.5	(2,-1,1)
34.60	2.5927	94.5	(1,-2,1)
37.85	2.3769	4.3	(4,-3,0)
37.85	2.3769	4.3	(3,-4,0)
38.80	2.3207	16.6	(3,-2,1)
41.56	2.1731	23.7	(4,-4,1)
43.47	2.0817	1.3	(5,-5,0)
44.48	2.0367	6.8	(4,-3,1)
44.48	2.0367	6.8	(3,-4,1)
45.43	1.9966	24.4	(5,-4,0)

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Energy Properties

Formation Energy/atom

-0.57395

eV/atom

Energy/atom

-23.60576

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.6058

eV/atom

Volume/atom

16.26

Å³

c/a Ratio

0.3729

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0005

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

Si · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.600

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

0.7102

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.816%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1610

smaller = more stable mixing

VEC

5.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-19.200

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.534

Family

Interstitial Alloy

Matrix Element

Si · 0.600

Related Tasks

Related computation task IDs (1)

aaahcxow

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3249918

Reference Citation

The crystal structure and related material properties of PaSi3Ni were obtained from the Materials Project database (MP-ID: mp-3249918, 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_PaSi3Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.59453649
_cell_length_b   10.59453574
_cell_length_c   3.95071313
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   158.48362778
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PaSi3Ni
_chemical_formula_sum   'Pa2 Si6 Ni2'
_cell_volume   162.64088606
_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
  Pa  Pa0  1  0.16974405  0.83025595  0.00000000  1.0
  Pa  Pa1  1  0.83025595  0.16974405  0.00000000  1.0
  Si  Si2  1  0.72027146  0.27972854  0.50000000  1.0
  Si  Si3  1  0.44347873  0.55652127  0.00000000  1.0
  Si  Si4  1  0.27972854  0.72027146  0.50000000  1.0
  Si  Si5  1  0.55652127  0.44347873  0.00000000  1.0
  Si  Si6  1  0.94378955  0.05621045  0.50000000  1.0
  Si  Si7  1  0.05621045  0.94378955  0.50000000  1.0
  Ni  Ni8  1  0.61107549  0.38892451  0.50000000  1.0
  Ni  Ni9  1  0.38892451  0.61107549  0.50000000  1.0

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