Navigation

HEAS Data Platform · Materials Science Database

LaNdAlSi

High-Entropy Materials HEA

MP-ID: mp-3246381 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula
LaNdAlSi
MP-ID
mp-3246381
Elements
4
Sites
4
Density
5.2118
g/cm³
Volume
107.76
ų
Cell a
6.1793
Å
Cell b
6.1793
Å
Cell c
4.1250
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
136.83
°
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
15.42 5.7460 1.5 (1,-1,0)
21.01 4.2276 49.5 (1,0,0)
26.60 3.3509 100.0 (1,-1,1)
30.27 2.9524 78.5 (1,0,1)
30.27 2.9524 78.5 (0,1,1)
30.52 2.9294 95.3 (2,-1,0)
31.13 2.8730 42.0 (2,-2,0)
37.66 2.3884 46.3 (2,-1,1)
38.17 2.3575 21.8 (2,-2,1)
39.65 2.2732 36.4 (1,1,0)
43.90 2.0625 27.2 (0,0,2)
47.47 1.9153 3.2 (3,-3,0)
48.39 1.8812 39.7 (2,0,1)
49.15 1.8537 11.1 (1,0,2)
49.64 1.8366 34.5 (3,-2,1)
51.25 1.7827 20.7 (3,-1,0)
52.69 1.7372 18.2 (3,-3,1)
54.40 1.6865 37.1 (2,-1,2)
54.79 1.6755 17.0 (2,-2,2)
56.21 1.6364 7.0 (3,-1,1)
56.21 1.6364 7.0 (1,-3,1)
59.90 1.5441 21.4 (4,-3,0)
60.62 1.5275 20.7 (1,1,2)
61.74 1.5025 2.8 (2,1,0)
Get direct link

Energy Properties

Formation Energy/atom
-0.67369
eV/atom
Energy/atom
-19.34085
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-19.3409
eV/atom
Volume/atom
26.94
ų
c/a Ratio
0.6676

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.8862
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.008220
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
0.3525
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
19.735%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3339
smaller = more stable mixing
VEC
3.250
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-41.772
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
AM

Related Tasks

Related computation task IDs (1)
aaahcsiv

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3246381
Reference Citation

The crystal structure and related material properties of LaNdAlSi were obtained from the Materials Project database (MP-ID: mp-3246381, 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_LaNdAlSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.17928764
_cell_length_b   6.17928742
_cell_length_c   4.12504101
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   136.83123123
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaNdAlSi
_chemical_formula_sum   'La1 Nd1 Al1 Si1'
_cell_volume   107.75965426
_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  0.35761631  0.64238369  0.00000000  1.0
  Nd  Nd1  1  0.64257812  0.35742188  0.50000000  1.0
  Al  Al2  1  0.06652277  0.93347723  0.00000000  1.0
  Si  Si3  1  0.93328380  0.06671620  0.50000000  1.0
Get direct link