Na30Sn6BiSb
High-Entropy Materials HEAMP-ID: mp-3293272 · Space group: P1 (#1)
Basic Information
Formula
Na30Sn6BiSb
MP-ID
mp-3293272
Elements
4
Sites
38
Density
2.6025
g/cm³
Volume
1,105.56
ų
Cell a
11.2893
Å
Cell b
11.2910
Å
Cell c
11.2870
Å
α Angle
109.52
°
β Angle
109.47
°
γ Angle
109.57
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
aP
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 |
|---|---|---|---|
| 9.59 | 9.2238 | 5.4 | (1,-1,0) |
| 9.59 | 9.2201 | 5.6 | (0,1,-1) |
| 9.60 | 9.2169 | 5.6 | (1,0,-1) |
| 9.61 | 9.2047 | 5.3 | (0,0,1) |
| 9.61 | 9.2039 | 5.4 | (1,0,0) |
| 9.61 | 9.2027 | 5.5 | (0,1,0) |
| 13.59 | 6.5170 | 2.3 | (1,-1,1) |
| 13.59 | 6.5139 | 2.3 | (1,-1,-1) |
| 13.60 | 6.5107 | 2.8 | (1,1,-1) |
| 16.65 | 5.3253 | 26.4 | (1,-2,1) |
| 16.65 | 5.3234 | 8.9 | (2,-1,-1) |
| 16.66 | 5.3218 | 23.4 | (2,-1,0) |
| 16.66 | 5.3213 | 23.6 | (1,1,-2) |
| 16.66 | 5.3211 | 22.5 | (1,-2,0) |
| 16.66 | 5.3207 | 20.7 | (0,1,-2) |
| 16.67 | 5.3195 | 8.0 | (0,2,-1) |
| 16.67 | 5.3192 | 22.2 | (1,0,-2) |
| 16.67 | 5.3187 | 24.2 | (2,0,-1) |
| 16.69 | 5.3117 | 8.1 | (1,0,1) |
| 16.69 | 5.3106 | 25.5 | (0,1,1) |
| 16.70 | 5.3096 | 23.6 | (1,1,0) |
| 19.25 | 4.6119 | 100.0 | (2,-2,0) |
| 19.25 | 4.6101 | 88.9 | (0,2,-2) |
| 19.26 | 4.6084 | 88.3 | (2,0,-2) |
Energy Properties
Formation Energy/atom
-0.27670
eV/atom
Energy/atom
-9.21383
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-9.2138
eV/atom
Volume/atom
29.09
ų
c/a Ratio
0.9998
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
Na · 0.789
Element Family
Alkali-AlkEarth
Solute Fraction
0.211
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.6695
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
5.5664
J/mol·K
Ω Parameter
0.0905
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
7.959%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4278
smaller = more stable mixing
VEC
1.684
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-25.264
kJ/mol; negative = exothermic mixing
Entropy Norm
0.4830
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293272
Reference Citation
The crystal structure and related material properties of Na30Sn6BiSb were obtained from the Materials Project database (MP-ID: mp-3293272, 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_Na30Sn6BiSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.28933900
_cell_length_b 11.29101877
_cell_length_c 11.28701328
_cell_angle_alpha 109.51872951
_cell_angle_beta 109.47338635
_cell_angle_gamma 109.56619005
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na30Sn6BiSb
_chemical_formula_sum 'Na30 Sn6 Bi1 Sb1'
_cell_volume 1105.55635935
_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 0.62849557 0.37487217 0.24796454 1.0
Na Na1 1 0.24199352 0.62024013 0.37032738 1.0
Na Na2 1 0.74880465 0.87433040 0.12397229 1.0
Na Na3 1 0.12307388 0.74894977 0.87500476 1.0
Na Na4 1 0.37133736 0.25164964 0.62892581 1.0
Na Na5 1 0.88185282 0.12606191 0.75228947 1.0
Na Na6 1 0.07968318 0.27173846 0.10941815 1.0
Na Na7 1 0.69325355 0.03107555 0.92329465 1.0
Na Na8 1 0.88787474 0.47328528 0.16348671 1.0
Na Na9 1 0.15878655 0.88420992 0.47082967 1.0
Na Na10 1 0.33357789 0.81103230 0.73136150 1.0
Na Na11 1 0.72875310 0.33976771 0.81821438 1.0
Na Na12 1 0.02751336 0.91484803 0.68883383 1.0
Na Na13 1 0.22452436 0.31027906 0.83661765 1.0
Na Na14 1 0.18961464 0.41375487 0.52750059 1.0
Na Na15 1 0.97934946 0.39076492 0.66580709 1.0
Na Na16 1 0.30849052 0.83480890 0.21829554 1.0
Na Na17 1 0.52708281 0.19087434 0.40799309 1.0
Na Na18 1 0.38727365 0.66234417 0.97265613 1.0
Na Na19 1 0.10526526 0.08175797 0.26970744 1.0
Na Na20 1 0.27021935 0.10965987 0.07889624 1.0
Na Na21 1 0.83884286 0.22646650 0.31164027 1.0
Na Na22 1 0.41058996 0.52097008 0.18501324 1.0
Na Na23 1 0.66613196 0.97397378 0.38303228 1.0
Na Na24 1 0.61837396 0.77739560 0.59037229 1.0
Na Na25 1 0.58885352 0.61486891 0.77895975 1.0
Na Na26 1 0.78022758 0.58849742 0.61517149 1.0
Na Na27 1 0.81244974 0.72563460 0.33373521 1.0
Na Na28 1 0.91574031 0.69093960 0.02856855 1.0
Na Na29 1 0.46991736 0.16370821 0.89229507 1.0
Sn Sn30 1 0.58264835 0.49735427 0.99713587 1.0
Sn Sn31 1 0.00199118 0.58498252 0.50007503 1.0
Sn Sn32 1 0.08589581 0.49955350 0.00319208 1.0
Sn Sn33 1 0.00331605 0.08547650 0.49990468 1.0
Sn Sn34 1 0.49944111 0.00311380 0.08836702 1.0
Sn Sn35 1 0.91112267 0.91364033 0.91136336 1.0
Bi Bi36 1 0.50005913 0.99950700 0.58203553 1.0
Sb Sb37 1 0.41757622 0.41760902 0.41774238 1.0
