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NaHo(SiAu)2

High-Entropy Materials HEA

MP-ID: mp-3244968 · Space group: Imm2 (#44)

Basic Information

Formula
NaHo(SiAu)2
MP-ID
mp-3244968
Elements
4
Sites
6
Density
9.2069
g/cm³
Volume
115.07
ų
Cell a
5.5852
Å
Cell b
5.5852
Å
Cell c
5.5852
Å
α Angle
134.09
°
β Angle
101.29
°
γ Angle
96.22
°
Space Group
Imm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic I
Stability
Yes
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
17.27 5.1362 22.6 (0,1,-1)
23.65 3.7616 46.4 (1,0,-1)
23.86 3.7292 40.6 (1,1,-1)
23.98 3.7107 16.8 (0,0,1)
25.14 3.5417 15.4 (1,-1,1)
34.09 2.6304 18.1 (1,1,-2)
34.79 2.5786 33.3 (0,1,-2)
34.79 2.5786 100.0 (1,0,1)
34.94 2.5681 51.3 (0,2,-2)
38.37 2.3458 3.1 (1,2,-2)
38.37 2.3458 3.1 (2,1,-1)
40.06 2.2510 13.7 (1,-2,2)
41.46 2.1781 32.1 (1,-1,-1)
41.84 2.1592 56.2 (2,1,-2)
45.22 2.0053 3.8 (1,0,-2)
48.40 1.8808 13.0 (2,0,-2)
48.84 1.8646 2.3 (2,2,-2)
49.10 1.8554 2.6 (0,0,2)
49.10 1.8554 2.6 (2,-2,0)
49.44 1.8436 15.4 (1,2,-3)
50.31 1.8138 3.5 (0,2,-3)
50.31 1.8138 3.5 (1,-3,2)
51.61 1.7709 11.3 (2,-2,2)
55.12 1.6661 1.2 (2,2,-3)
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Energy Properties

Formation Energy/atom
-0.64425
eV/atom
Energy/atom
-26.50474
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-26.5047
eV/atom
Volume/atom
19.18
ų
c/a Ratio
-

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 · 0.333
Element Family
Metalloid-Nonmetal
Solute Fraction
0.667
Interstitial Fraction
0.333

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3297
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.0548
J/mol·K
Ω Parameter
0.5433
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
17.812%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6038
smaller = more stable mixing
VEC
7.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-27.650
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9591
SS Former
0
Phase Tendency
AM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3244968
Reference Citation

The crystal structure and related material properties of NaHo(SiAu)2 were obtained from the Materials Project database (MP-ID: mp-3244968, 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_NaHo(SiAu)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.58522555
_cell_length_b   5.58522558
_cell_length_c   5.58522644
_cell_angle_alpha   134.09316754
_cell_angle_beta   101.29080166
_cell_angle_gamma   96.22217409
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaHo(SiAu)2
_chemical_formula_sum   'Na1 Ho1 Si2 Au2'
_cell_volume   115.07246657
_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
  Na  Na0  1  0.28999054  0.28999054  0.00000000  1.0
  Ho  Ho1  1  0.86266863  0.36266863  0.50000000  1.0
  Si  Si2  1  0.48223825  0.65962678  0.82261147  1.0
  Si  Si3  1  0.83701532  0.65962678  0.17738853  1.0
  Au  Au4  1  0.26497908  0.99494263  0.27003745  1.0
  Au  Au5  1  0.72490618  0.99494263  0.72996255  1.0
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