HfMg6SnO8
High-Entropy Materials HEAMP-ID: mp-1031469 · Space group: P4/mmm (#123)
Basic Information
Formula
HfMg6SnO8
MP-ID
mp-1031469
Elements
4
Sites
16
Density
4.8381
g/cm³
Volume
195.99
ų
Cell a
10.3136
Å
Cell b
4.3592
Å
Cell c
4.3592
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
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 |
|---|---|---|---|
| 8.57 | 10.3136 | 8.5 | (1,0,0) |
| 17.20 | 5.1568 | 77.2 | (2,0,0) |
| 20.37 | 4.3592 | 92.8 | (0,1,0) |
| 22.14 | 4.0153 | 13.9 | (1,1,0) |
| 25.92 | 3.4379 | 3.8 | (3,0,0) |
| 26.78 | 3.3291 | 100.0 | (2,1,0) |
| 28.97 | 3.0824 | 39.8 | (0,1,1) |
| 30.26 | 2.9534 | 6.5 | (1,1,1) |
| 33.88 | 2.6458 | 91.6 | (2,1,1) |
| 34.79 | 2.5784 | 58.5 | (4,0,0) |
| 40.65 | 2.2193 | 29.6 | (4,1,0) |
| 41.43 | 2.1796 | 85.1 | (0,2,0) |
| 45.16 | 2.0077 | 27.2 | (2,2,0) |
| 45.88 | 1.9777 | 21.2 | (4,1,1) |
| 46.59 | 1.9495 | 22.4 | (0,2,1) |
| 47.46 | 1.9156 | 3.3 | (1,2,1) |
| 48.85 | 1.8645 | 3.7 | (5,1,0) |
| 49.52 | 1.8408 | 2.6 | (3,2,0) |
| 50.02 | 1.8236 | 37.6 | (2,2,1) |
| 53.29 | 1.7189 | 7.4 | (6,0,0) |
| 53.45 | 1.7143 | 4.0 | (5,1,1) |
| 55.18 | 1.6646 | 58.2 | (4,2,0) |
| 57.64 | 1.5991 | 13.9 | (6,1,0) |
| 59.44 | 1.5551 | 20.5 | (4,2,1) |
Energy Properties
Formation Energy/atom
-2.48098
eV/atom
Energy/atom
-6.43931
eV/atom
Energy above Hull
0.5515
eV/atom
Uncorrected Energy
-6.0958
eV/atom
Volume/atom
12.25
ų
c/a Ratio
0.4227
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
O · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0610
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.8208
J/mol·K
Ω Parameter
1.8504
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
45.183%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0363
smaller = more stable mixing
VEC
3.250
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.678
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7653
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1031469
Reference Citation
The crystal structure and related material properties of HfMg6SnO8 were obtained from the Materials Project database (MP-ID: mp-1031469, 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_HfMg6SnO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.31362565
_cell_length_b 4.35923479
_cell_length_c 4.35923479
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfMg6SnO8
_chemical_formula_sum 'Hf1 Mg6 Sn1 O8'
_cell_volume 195.98908518
_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
Hf Hf0 1 0.50000000 -0.00000000 -0.00000000 1.0
Mg Mg1 1 0.00000000 0.50000000 0.50000000 1.0
Mg Mg2 1 0.50000000 0.50000000 0.50000000 1.0
Mg Mg3 1 0.22524573 0.00000000 0.50000000 1.0
Mg Mg4 1 0.77475427 -0.00000000 0.50000000 1.0
Mg Mg5 1 0.22524573 0.50000000 -0.00000000 1.0
Mg Mg6 1 0.77475427 0.50000000 0.00000000 1.0
Sn Sn7 1 0.00000000 -0.00000000 -0.00000000 1.0
O O8 1 0.30054103 -0.00000000 0.00000000 1.0
O O9 1 0.69945897 0.00000000 -0.00000000 1.0
O O10 1 0.21719402 0.50000000 0.50000000 1.0
O O11 1 0.78280598 0.50000000 0.50000000 1.0
O O12 1 0.00000000 -0.00000000 0.50000000 1.0
O O13 1 0.50000000 -0.00000000 0.50000000 1.0
O O14 1 0.00000000 0.50000000 -0.00000000 1.0
O O15 1 0.50000000 0.50000000 -0.00000000 1.0
