NaTb(SiAu)2
High-Entropy Materials HEAMP-ID: mp-3248209 · Space group: Imm2 (#44)
Basic Information
Formula
NaTb(SiAu)2
MP-ID
mp-3248209
Elements
4
Sites
6
Density
9.0234
g/cm³
Volume
116.31
ų
Cell a
5.6029
Å
Cell b
5.6029
Å
Cell c
5.6029
Å
α Angle
134.03
°
β Angle
100.86
°
γ Angle
96.69
°
Space Group
Imm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oI
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)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 17.21 | 5.1534 | 30.4 | (0,1,-1) |
| 23.58 | 3.7726 | 70.7 | (0,1,0) |
| 23.85 | 3.7304 | 26.8 | (0,0,1) |
| 23.90 | 3.7239 | 63.1 | (1,1,-1) |
| 24.95 | 3.5691 | 23.9 | (1,-1,1) |
| 34.02 | 2.6355 | 21.3 | (1,1,0) |
| 34.02 | 2.6355 | 7.1 | (2,0,-1) |
| 34.60 | 2.5927 | 100.0 | (1,0,1) |
| 34.60 | 2.5927 | 50.0 | (1,-2,1) |
| 34.60 | 2.5927 | 50.0 | (2,-1,0) |
| 34.82 | 2.5767 | 74.7 | (0,2,-2) |
| 38.39 | 2.3448 | 9.6 | (1,2,-2) |
| 39.77 | 2.2666 | 24.5 | (1,-2,2) |
| 41.27 | 2.1877 | 48.7 | (1,-1,-1) |
| 41.84 | 2.1592 | 82.8 | (1,2,-1) |
| 45.02 | 2.0138 | 2.6 | (0,1,1) |
| 45.02 | 2.0138 | 2.6 | (1,-2,0) |
| 48.25 | 1.8863 | 20.5 | (0,2,0) |
| 48.83 | 1.8652 | 4.1 | (0,0,2) |
| 48.83 | 1.8652 | 4.1 | (2,-2,0) |
| 48.92 | 1.8619 | 3.7 | (2,2,-2) |
| 49.33 | 1.8475 | 12.3 | (2,1,0) |
| 49.33 | 1.8475 | 6.1 | (0,3,-2) |
| 49.33 | 1.8475 | 6.1 | (3,0,-1) |
Energy Properties
Formation Energy/atom
-0.65137
eV/atom
Energy/atom
-26.23604
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-26.2360
eV/atom
Volume/atom
19.38
ų
c/a Ratio
1.0000
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
0.5363
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
17.812%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6272
smaller = more stable mixing
VEC
6.667
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-3248209
Reference Citation
The crystal structure and related material properties of NaTb(SiAu)2 were obtained from the Materials Project database (MP-ID: mp-3248209, 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
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Raw CIF Data
# generated using pymatgen
data_NaTb(SiAu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60285671
_cell_length_b 5.60285740
_cell_length_c 5.60285812
_cell_angle_alpha 134.03288362
_cell_angle_beta 100.86071412
_cell_angle_gamma 96.69053052
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaTb(SiAu)2
_chemical_formula_sum 'Na1 Tb1 Si2 Au2'
_cell_volume 116.30804636
_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 0.28833845 0.28833845 1.00000000 1.0
Tb Tb1 1 0.86559718 0.36559718 0.50000000 1.0
Si Si2 1 0.48291257 0.65917795 0.82373462 1.0
Si Si3 1 0.83544332 0.65917795 0.17626538 1.0
Au Au4 1 0.26807144 0.99475324 0.27331920 1.0
Au Au5 1 0.72143403 0.99475324 0.72668080 1.0
