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LaNdGaSi

High-Entropy Materials HEA

MP-ID: mp-3252038 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula
LaNdGaSi
MP-ID
mp-3252038
Elements
4
Sites
4
Density
6.0312
g/cm³
Volume
104.89
ų
Cell a
6.1182
Å
Cell b
6.1182
Å
Cell c
4.0969
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
136.85
°
Space Group
Amm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oC
Stability
No
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
15.58 5.6894 3.1 (1,-1,0)
21.23 4.1846 12.1 (1,0,0)
21.69 4.0969 1.1 (0,0,1)
26.82 3.3246 38.9 (1,-1,1)
30.54 2.9274 100.0 (1,0,1)
30.83 2.9001 27.5 (2,-1,0)
30.83 2.9001 27.5 (1,-2,0)
31.45 2.8447 24.8 (2,-2,0)
38.01 2.3671 39.5 (2,-1,1)
38.53 2.3367 17.8 (2,-2,1)
40.08 2.2500 24.8 (1,1,0)
44.22 2.0484 18.7 (0,0,2)
48.88 1.8634 15.4 (2,0,1)
49.55 1.8398 1.4 (1,0,2)
49.55 1.8398 1.4 (0,1,2)
50.14 1.8196 13.0 (3,-2,1)
51.81 1.7647 6.1 (3,-1,0)
51.81 1.7647 6.1 (1,-3,0)
53.22 1.7210 11.8 (3,-3,1)
54.87 1.6732 21.4 (2,-1,2)
55.26 1.6623 10.0 (2,-2,2)
56.80 1.6207 5.6 (3,-1,1)
56.80 1.6207 5.6 (1,-3,1)
60.56 1.5289 7.2 (4,-3,0)
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Energy Properties

Formation Energy/atom
-0.77721
eV/atom
Energy/atom
-20.62204
eV/atom
Energy above Hull
0.0004
eV/atom
Uncorrected Energy
-20.6220
eV/atom
Volume/atom
26.22
ų
c/a Ratio
0.6696

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0029
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000030
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
0.3544
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
20.771%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3691
smaller = more stable mixing
VEC
3.250
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-36.425
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
AM

Related Tasks

Related computation task IDs (1)
aaahdask

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3252038
Reference Citation

The crystal structure and related material properties of LaNdGaSi were obtained from the Materials Project database (MP-ID: mp-3252038, 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_LaNdGaSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.11816360
_cell_length_b   6.11816291
_cell_length_c   4.09684968
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   136.84611611
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaNdGaSi
_chemical_formula_sum   'La1 Nd1 Ga1 Si1'
_cell_volume   104.88731144
_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  0.35697274  0.64302726  0.00000000  1.0
  Nd  Nd1  1  0.64091547  0.35908453  0.50000000  1.0
  Ga  Ga2  1  0.06881782  0.93118218  0.00000000  1.0
  Si  Si3  1  0.93329497  0.06670503  0.50000000  1.0
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