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LaPrGaSi

High-Entropy Materials HEA

MP-ID: mp-3249554 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula
LaPrGaSi
MP-ID
mp-3249554
Elements
4
Sites
4
Density
5.9241
g/cm³
Volume
105.85
ų
Cell a
6.1425
Å
Cell b
6.1425
Å
Cell c
4.1031
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
136.86
°
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
15.51 5.7124 1.3 (1,-1,0)
21.15 4.1998 12.1 (1,0,0)
21.66 4.1031 2.0 (0,0,1)
26.75 3.3325 40.5 (1,-1,1)
30.46 2.9349 100.0 (1,0,1)
30.71 2.9113 59.0 (2,-1,0)
31.32 2.8562 23.9 (2,-2,0)
37.89 2.3743 39.9 (2,-1,1)
38.40 2.3442 18.7 (2,-2,1)
39.93 2.2580 25.5 (1,1,0)
44.14 2.0516 19.1 (0,0,2)
47.77 1.9041 1.0 (3,-3,0)
48.71 1.8693 16.0 (2,0,1)
49.44 1.8434 1.4 (1,0,2)
49.44 1.8434 1.4 (0,1,2)
49.95 1.8259 12.2 (3,-2,1)
51.60 1.7713 5.9 (3,-1,0)
51.60 1.7713 5.9 (1,-3,0)
53.02 1.7272 12.6 (3,-3,1)
54.74 1.6770 11.5 (2,-1,2)
54.74 1.6770 11.5 (1,-2,2)
55.12 1.6663 9.6 (2,-2,2)
56.59 1.6263 11.9 (3,-1,1)
60.30 1.5350 7.3 (4,-3,0)
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Energy Properties

Formation Energy/atom
-0.77459
eV/atom
Energy/atom
-20.61591
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-20.6159
eV/atom
Volume/atom
26.46
ų
c/a Ratio
0.6680

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.4519
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.004270
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
La · 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
0.6933
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
20.771%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3715
smaller = more stable mixing
VEC
3.250
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-18.249
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
AM

Related Tasks

Related computation task IDs (1)
aaahcxaw

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3249554
Reference Citation

The crystal structure and related material properties of LaPrGaSi were obtained from the Materials Project database (MP-ID: mp-3249554, 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_LaPrGaSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.14249371
_cell_length_b   6.14249345
_cell_length_c   4.10312498
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   136.86476573
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaPrGaSi
_chemical_formula_sum   'La1 Pr1 Ga1 Si1'
_cell_volume   105.84836217
_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
  La  La0  1  0.64370416  0.35629584  0.50000000  1.0
  Pr  Pr1  1  0.35921637  0.64078363  0.00000000  1.0
  Ga  Ga2  1  0.06527803  0.93472197  0.00000000  1.0
  Si  Si3  1  0.93180244  0.06819756  0.50000000  1.0
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