Mg6SnSb
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1021371 · Space group: Amm2 (#38)
Basic Information
Formula
Mg6SnSb
MP-ID
mp-1021371
Elements
3
Sites
16
Density
3.3983
g/cm³
Volume
377.53
ų
Cell a
5.2618
Å
Cell b
6.5225
Å
Cell c
11.0001
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Amm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oC
Stability
No
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 |
|---|---|---|---|
| 16.11 | 5.5001 | 51.1 | (0,0,2) |
| 16.85 | 5.2618 | 46.5 | (1,0,0) |
| 23.40 | 3.8021 | 43.9 | (1,0,2) |
| 27.35 | 3.2613 | 14.9 | (0,2,0) |
| 31.90 | 2.8052 | 37.3 | (0,2,2) |
| 32.29 | 2.7720 | 19.6 | (1,2,0) |
| 32.56 | 2.7500 | 17.4 | (0,0,4) |
| 34.08 | 2.6309 | 36.9 | (2,0,0) |
| 36.29 | 2.4754 | 100.0 | (1,2,2) |
| 36.88 | 2.4372 | 48.2 | (1,0,4) |
| 37.91 | 2.3734 | 12.7 | (2,0,2) |
| 43.02 | 2.1024 | 9.1 | (0,2,4) |
| 44.23 | 2.0477 | 8.3 | (2,2,0) |
| 46.52 | 1.9523 | 14.3 | (1,2,4) |
| 47.37 | 1.9190 | 24.8 | (2,2,2) |
| 47.85 | 1.9011 | 11.9 | (2,0,4) |
| 49.73 | 1.8334 | 3.0 | (0,0,6) |
| 52.15 | 1.7539 | 2.6 | (3,0,0) |
| 52.88 | 1.7313 | 5.0 | (1,0,6) |
| 54.95 | 1.6710 | 4.5 | (3,0,2) |
| 55.99 | 1.6424 | 8.5 | (2,2,4) |
| 56.43 | 1.6306 | 8.5 | (0,4,0) |
| 57.68 | 1.5981 | 15.9 | (0,2,6) |
| 59.09 | 1.5634 | 3.6 | (0,4,2) |
Energy Properties
Formation Energy/atom
-0.06649
eV/atom
Energy/atom
-2.30667
eV/atom
Energy above Hull
0.1300
eV/atom
Uncorrected Energy
-2.2827
eV/atom
Volume/atom
23.60
ų
c/a Ratio
2.0906
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0057
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.750
Element Family
Alkali-AlkEarth
Solute Fraction
0.250
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.7356
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.1160
J/mol·K
Ω Parameter
0.3196
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
3.445%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3018
smaller = more stable mixing
VEC
2.625
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-16.615
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6696
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.742
Family
Mg-based Alloy
Matrix Element
Mg · 0.750
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1021371
Reference Citation
The crystal structure and related material properties of Mg6SnSb were obtained from the Materials Project database (MP-ID: mp-1021371, 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_Mg6SnSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26180100
_cell_length_b 6.52249200
_cell_length_c 11.00013000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg6SnSb
_chemical_formula_sum 'Mg12 Sn2 Sb2'
_cell_volume 377.52506582
_cell_formula_units_Z 2
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
Mg Mg0 1 0.00000000 0.74969700 0.08371900 1.0
Mg Mg1 1 0.00000000 0.25030300 0.08371900 1.0
Mg Mg2 1 0.50000000 0.74958300 0.91726900 1.0
Mg Mg3 1 0.50000000 0.25041700 0.91726900 1.0
Mg Mg4 1 0.50000000 0.50000000 0.16610000 1.0
Mg Mg5 1 0.50000000 0.50000000 0.66636500 1.0
Mg Mg6 1 0.00000000 0.24969700 0.58371900 1.0
Mg Mg7 1 0.00000000 0.75030300 0.58371900 1.0
Mg Mg8 1 0.50000000 0.24958300 0.41726900 1.0
Mg Mg9 1 0.50000000 0.75041700 0.41726900 1.0
Mg Mg10 1 0.50000000 0.00000000 0.66610000 1.0
Mg Mg11 1 0.50000000 0.00000000 0.16636500 1.0
Sn Sn12 1 0.00000000 0.50000000 0.33277400 1.0
Sn Sn13 1 0.00000000 0.00000000 0.83277400 1.0
Sb Sb14 1 0.00000000 0.50000000 0.83278900 1.0
Sb Sb15 1 0.00000000 0.00000000 0.33278900 1.0
