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Ac16Nd4Si15Sn

High-Entropy Materials HEA

MP-ID: mp-3291467 · Space group: P1 (#1)

Basic Information

Formula
Ac16Nd4Si15Sn
MP-ID
mp-3291467
Elements
4
Sites
36
Density
7.0484
g/cm³
Volume
1,118.81
ų
Cell a
8.2261
Å
Cell b
8.2472
Å
Cell c
16.4914
Å
α Angle
89.83
°
β Angle
90.08
°
γ Angle
90.07
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
Triclinic P
Stability
Yes
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
5.36 16.4913 1.7 (0,0,1)
12.01 7.3675 1.0 (0,1,-1)
18.62 4.7660 4.8 (1,-1,-2)
18.65 4.7577 7.2 (1,1,2)
18.67 4.7527 2.5 (1,1,-2)
18.67 4.7522 2.3 (1,-1,2)
21.55 4.1236 45.7 (0,2,0)
21.55 4.1228 15.8 (0,0,4)
21.61 4.1130 34.3 (2,0,0)
22.20 4.0050 9.7 (1,-1,-3)
22.21 4.0032 31.9 (0,2,1)
22.23 3.9988 9.1 (1,1,3)
22.24 3.9976 37.7 (0,2,-1)
22.26 3.9943 10.2 (1,1,-3)
22.27 3.9927 6.1 (1,-1,3)
22.27 3.9921 44.6 (2,0,-1)
22.28 3.9895 31.2 (2,0,1)
24.10 3.6925 38.2 (0,2,2)
24.10 3.6921 39.9 (0,1,4)
24.13 3.6882 12.9 (1,-2,0)
24.13 3.6879 43.6 (1,0,-4)
24.15 3.6846 12.4 (1,2,0)
24.16 3.6838 46.3 (1,0,4)
24.16 3.6837 29.3 (0,2,-2)
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Energy Properties

Formation Energy/atom
-0.66458
eV/atom
Energy/atom
-38.78192
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-38.7819
eV/atom
Volume/atom
31.08
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
7.9821
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.007130
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ac · 0.444
Element Family
Actinide
Solute Fraction
0.556
Interstitial Fraction
0.417

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0689
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.8866
J/mol·K
Ω Parameter
1.7572
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
23.248%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3957
smaller = more stable mixing
VEC
3.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-7.328
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7710
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3291467
Reference Citation

The crystal structure and related material properties of Ac16Nd4Si15Sn were obtained from the Materials Project database (MP-ID: mp-3291467, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Ac16Nd4Si15Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.22604800
_cell_length_b   8.24723946
_cell_length_c   16.49142265
_cell_angle_alpha   89.82952397
_cell_angle_beta   90.07963705
_cell_angle_gamma   90.06959904
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ac16Nd4Si15Sn
_chemical_formula_sum   'Ac16 Nd4 Si15 Sn1'
_cell_volume   1118.80733657
_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  0.47285183  0.37551237  0.12722373  1.0
  Ac  Ac1  1  0.96196035  0.13102093  0.62539352  1.0
  Ac  Ac2  1  0.87731617  0.02772728  0.87904741  1.0
  Ac  Ac3  1  0.12279926  0.97207526  0.37521547  1.0
  Ac  Ac4  1  0.53114689  0.61796981  0.62925668  1.0
  Ac  Ac5  1  0.37655661  0.47383611  0.87291887  1.0
  Ac  Ac6  1  0.62478506  0.52682347  0.36972597  1.0
  Ac  Ac7  1  0.02835484  0.87609550  0.12139750  1.0
  Ac  Ac8  1  0.62384125  0.98457628  0.44173450  1.0
  Ac  Ac9  1  0.38197716  0.01669443  0.94566407  1.0
  Ac  Ac10  1  0.98246963  0.61413631  0.55532283  1.0
  Ac  Ac11  1  0.48278856  0.88049443  0.19406286  1.0
  Ac  Ac12  1  0.52136899  0.12717285  0.70127160  1.0
  Ac  Ac13  1  0.88195475  0.48400627  0.80712334  1.0
  Ac  Ac14  1  0.11870096  0.51408417  0.30398767  1.0
  Ac  Ac15  1  0.01592803  0.38155815  0.05533900  1.0
  Nd  Nd16  1  0.31171930  0.31444290  0.49885978  1.0
  Nd  Nd17  1  0.18712792  0.81051740  0.75498092  1.0
  Nd  Nd18  1  0.81132514  0.18742206  0.24803587  1.0
  Nd  Nd19  1  0.68908790  0.68784932  0.00048481  1.0
  Si  Si20  1  0.71295231  0.08326766  0.06247227  1.0
  Si  Si21  1  0.91666867  0.28627176  0.43617969  1.0
  Si  Si22  1  0.41661984  0.21131165  0.31136315  1.0
  Si  Si23  1  0.58216951  0.78919854  0.81335057  1.0
  Si  Si24  1  0.21259478  0.41729820  0.68851536  1.0
  Si  Si25  1  0.78705694  0.58302749  0.18574766  1.0
  Si  Si26  1  0.08384880  0.71367539  0.93839255  1.0
  Si  Si27  1  0.81168008  0.82394873  0.71627208  1.0
  Si  Si28  1  0.18792005  0.17578029  0.21312073  1.0
  Si  Si29  1  0.82350340  0.81151994  0.28329898  1.0
  Si  Si30  1  0.32269193  0.67603800  0.45903841  1.0
  Si  Si31  1  0.67558098  0.31077603  0.96432231  1.0
  Si  Si32  1  0.68656332  0.32381638  0.53227037  1.0
  Si  Si33  1  0.31255178  0.67595762  0.03589879  1.0
  Si  Si34  1  0.17656652  0.18876737  0.78665257  1.0
  Sn  Sn35  1  0.28697147  0.92532662  0.56605610  1.0
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