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AcNdSi2Pb

High-Entropy Materials HEA

MP-ID: mp-3250045 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula
AcNdSi2Pb
MP-ID
mp-3250045
Elements
4
Sites
5
Density
7.8448
g/cm³
Volume
134.33
ų
Cell a
7.9498
Å
Cell b
7.9498
Å
Cell c
4.4268
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
151.31
°
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
11.49 7.7019 16.4 (1,-1,0)
20.06 4.4268 4.3 (0,0,1)
23.10 3.8509 6.2 (2,-2,0)
23.18 3.8380 30.1 (1,-1,1)
23.30 3.8171 2.9 (1,0,0)
28.56 3.1258 39.9 (1,-2,0)
28.56 3.1258 39.9 (2,-1,0)
30.77 2.9054 100.0 (2,-2,1)
30.93 2.8908 63.4 (0,1,1)
30.93 2.8908 63.4 (1,0,1)
34.95 2.5673 13.8 (3,-3,0)
35.15 2.5534 8.4 (2,-1,1)
37.04 2.4269 15.7 (2,-3,0)
37.04 2.4269 15.7 (3,-2,0)
40.77 2.2134 27.7 (0,0,2)
42.48 2.1281 4.7 (3,-2,1)
42.50 2.1273 1.8 (1,-1,2)
46.08 1.9700 19.6 (1,1,0)
47.20 1.9255 10.8 (4,-4,0)
47.32 1.9212 2.2 (3,-4,0)
47.32 1.9212 2.2 (4,-3,0)
47.37 1.9190 1.9 (2,-2,2)
50.53 1.8064 17.2 (1,-2,2)
50.53 1.8064 17.2 (2,-1,2)
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Energy Properties

Formation Energy/atom
-0.70431
eV/atom
Energy/atom
-35.08194
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-35.0819
eV/atom
Volume/atom
26.87
ų
c/a Ratio
0.5568

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Si · 0.400
Element Family
Metalloid-Nonmetal
Solute Fraction
0.600
Interstitial Fraction
0.400

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3322
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.0757
J/mol·K
Ω Parameter
0.8901
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
21.488%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4790
smaller = more stable mixing
VEC
3.400
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-16.411
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9610
SS Former
0
Phase Tendency
AM

Related Tasks

Related computation task IDs (1)
aaahcxtt

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3250045
Reference Citation

The crystal structure and related material properties of AcNdSi2Pb were obtained from the Materials Project database (MP-ID: mp-3250045, 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_AcNdSi2Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.94983855
_cell_length_b   7.94983902
_cell_length_c   4.42675415
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   151.30506575
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AcNdSi2Pb
_chemical_formula_sum   'Ac1 Nd1 Si2 Pb1'
_cell_volume   134.33070996
_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
  Ac  Ac0  1  0.36795154  0.63204846  0.50000000  1.0
  Nd  Nd1  1  0.63797155  0.36202845  0.50000000  1.0
  Si  Si2  1  0.19743458  0.80256542  0.00000000  1.0
  Si  Si3  1  0.78402545  0.21597455  0.00000000  1.0
  Pb  Pb4  1  0.01261788  0.98738212  0.00000000  1.0
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