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PrNdGaSi

High-Entropy Materials HEA

MP-ID: mp-3248720 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula
PrNdGaSi
MP-ID
mp-3248720
Elements
4
Sites
4
Density
6.2108
g/cm³
Volume
102.39
ų
Cell a
6.0616
Å
Cell b
6.0616
Å
Cell c
4.0696
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
136.78
°
Space Group
Amm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oC
Stability
Yes
Packing Fraction
-

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
15.72 5.6356 1.5 (1,-1,0)
21.41 4.1507 12.9 (1,0,0)
21.84 4.0696 1.7 (0,0,1)
27.03 3.2993 40.3 (1,-1,1)
30.77 2.9059 100.0 (1,0,1)
31.11 2.8746 56.3 (2,-1,0)
31.76 2.8178 24.5 (2,-2,0)
38.34 2.3479 38.9 (2,-1,1)
38.87 2.3167 18.0 (2,-2,1)
40.41 2.2322 24.9 (1,1,0)
44.53 2.0348 18.8 (0,0,2)
49.29 1.8488 7.9 (2,0,1)
49.29 1.8488 7.9 (0,2,1)
49.91 1.8271 2.9 (1,0,2)
50.60 1.8038 6.5 (3,-2,1)
50.60 1.8038 6.5 (2,-3,1)
52.28 1.7497 6.0 (3,-1,0)
52.28 1.7497 6.0 (1,-3,0)
53.74 1.7056 11.7 (3,-3,1)
55.31 1.6608 22.0 (2,-1,2)
55.72 1.6496 9.9 (2,-2,2)
57.32 1.6074 11.4 (3,-1,1)
61.19 1.5147 7.2 (4,-3,0)
61.19 1.5147 7.2 (3,-4,0)
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Energy Properties

Formation Energy/atom
-0.78169
eV/atom
Energy/atom
-20.54132
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-20.5413
eV/atom
Volume/atom
25.60
ų
c/a Ratio
0.6714

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.4359
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.004260
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pr · 0.250
Element Family
Lanthanide
Solute Fraction
0.750
Interstitial Fraction
0.250

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3863
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.5257
J/mol·K
Ω Parameter
0.7028
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
19.407%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3614
smaller = more stable mixing
VEC
3.250
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-18.428
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
AM

Related Tasks

Related computation task IDs (1)
aaahcvuu

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3248720
Reference Citation

The crystal structure and related material properties of PrNdGaSi were obtained from the Materials Project database (MP-ID: mp-3248720, 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…

Style: Ball & Stick
Raw CIF Data 
# generated using pymatgen
data_PrNdGaSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.06155516
_cell_length_b   6.06155464
_cell_length_c   4.06959770
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   136.78377153
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrNdGaSi
_chemical_formula_sum   'Pr1 Nd1 Ga1 Si1'
_cell_volume   102.38913147
_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  0.64307097  0.35692903  0.50000000  1.0
  Nd  Nd1  1  0.35856135  0.64143865  0.00000000  1.0
  Ga  Ga2  1  0.06775110  0.93224890  0.00000000  1.0
  Si  Si3  1  0.93061558  0.06938442  0.50000000  1.0
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