Mg14CuSnO16
High-Entropy Materials HEAMP-ID: mp-1035374 · Space group: P4/mmm (#123)
Basic Information
Formula
Mg14CuSnO16
MP-ID
mp-1035374
Elements
4
Sites
32
Density
3.9898
g/cm³
Volume
324.01
ų
Cell a
8.6863
Å
Cell b
8.6863
Å
Cell c
4.2944
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 |
|---|---|---|---|
| 10.18 | 8.6863 | 6.5 | (1,0,0) |
| 14.42 | 6.1421 | 31.1 | (1,1,0) |
| 20.45 | 4.3431 | 19.3 | (2,0,0) |
| 20.68 | 4.2944 | 9.1 | (0,0,1) |
| 22.89 | 3.8846 | 4.0 | (2,1,0) |
| 23.10 | 3.8496 | 3.8 | (1,0,1) |
| 25.31 | 3.5195 | 21.1 | (1,1,1) |
| 29.08 | 3.0711 | 8.3 | (2,2,0) |
| 29.25 | 3.0537 | 16.1 | (2,0,1) |
| 30.88 | 2.8954 | 2.8 | (3,0,0) |
| 31.04 | 2.8808 | 5.6 | (2,1,1) |
| 32.60 | 2.7468 | 14.6 | (3,1,0) |
| 35.95 | 2.4980 | 38.8 | (2,2,1) |
| 37.33 | 2.4091 | 1.3 | (3,2,0) |
| 37.46 | 2.4007 | 1.2 | (3,0,1) |
| 38.92 | 2.3140 | 15.7 | (3,1,1) |
| 41.59 | 2.1716 | 100.0 | (4,0,0) |
| 42.08 | 2.1472 | 49.2 | (0,0,2) |
| 44.24 | 2.0474 | 4.6 | (3,3,0) |
| 44.71 | 2.0269 | 4.1 | (1,1,2) |
| 46.77 | 1.9423 | 4.4 | (4,2,0) |
| 46.88 | 1.9379 | 4.3 | (4,0,1) |
| 47.22 | 1.9248 | 4.5 | (2,0,2) |
| 48.11 | 1.8914 | 1.4 | (4,1,1) |
Energy Properties
Formation Energy/atom
-2.73491
eV/atom
Energy/atom
-6.17562
eV/atom
Energy above Hull
0.1264
eV/atom
Uncorrected Energy
-5.8321
eV/atom
Volume/atom
10.13
ų
c/a Ratio
0.4944
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.3174
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.000980
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
0.9249
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.6892
J/mol·K
Ω Parameter
2.5899
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
45.106%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0365
smaller = more stable mixing
VEC
3.344
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.453
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6671
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1035374
Reference Citation
The crystal structure and related material properties of Mg14CuSnO16 were obtained from the Materials Project database (MP-ID: mp-1035374, 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_Mg14CuSnO16
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.68624570
_cell_length_b 8.68624570
_cell_length_c 4.29437075
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg14CuSnO16
_chemical_formula_sum 'Mg14 Cu1 Sn1 O16'
_cell_volume 324.01398497
_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
Mg Mg0 1 0.00000000 0.50000000 -0.00000000 1.0
Mg Mg1 1 0.50000000 0.00000000 -0.00000000 1.0
Mg Mg2 1 0.00000000 0.24492948 0.50000000 1.0
Mg Mg3 1 0.00000000 0.75507052 0.50000000 1.0
Mg Mg4 1 0.50000000 0.23675673 0.50000000 1.0
Mg Mg5 1 0.50000000 0.76324327 0.50000000 1.0
Mg Mg6 1 0.24492948 0.00000000 0.50000000 1.0
Mg Mg7 1 0.23675673 0.50000000 0.50000000 1.0
Mg Mg8 1 0.75507052 -0.00000000 0.50000000 1.0
Mg Mg9 1 0.76324327 0.50000000 0.50000000 1.0
Mg Mg10 1 0.24067862 0.24067862 0.00000000 1.0
Mg Mg11 1 0.24067862 0.75932138 0.00000000 1.0
Mg Mg12 1 0.75932138 0.24067862 -0.00000000 1.0
Mg Mg13 1 0.75932138 0.75932138 -0.00000000 1.0
Cu Cu14 1 0.00000000 0.00000000 -0.00000000 1.0
Sn Sn15 1 0.50000000 0.50000000 -0.00000000 1.0
O O16 1 0.26124738 0.00000000 -0.00000000 1.0
O O17 1 0.23774188 0.50000000 -0.00000000 1.0
O O18 1 0.73875262 -0.00000000 0.00000000 1.0
O O19 1 0.76225812 0.50000000 -0.00000000 1.0
O O20 1 0.25024397 0.25024397 0.50000000 1.0
O O21 1 0.25024397 0.74975603 0.50000000 1.0
O O22 1 0.74975603 0.25024397 0.50000000 1.0
O O23 1 0.74975603 0.74975603 0.50000000 1.0
O O24 1 0.00000000 -0.00000000 0.50000000 1.0
O O25 1 0.00000000 0.50000000 0.50000000 1.0
O O26 1 0.50000000 -0.00000000 0.50000000 1.0
O O27 1 0.50000000 0.50000000 0.50000000 1.0
O O28 1 0.00000000 0.26124738 0.00000000 1.0
O O29 1 0.00000000 0.73875262 -0.00000000 1.0
O O30 1 0.50000000 0.23774188 0.00000000 1.0
O O31 1 0.50000000 0.76225812 -0.00000000 1.0
