HfMg14CuO16
High-Entropy Materials HEAMP-ID: mp-1035267 · Space group: P4/mmm (#123)
Basic Information
Formula
HfMg14CuO16
MP-ID
mp-1035267
Elements
4
Sites
32
Density
4.3279
g/cm³
Volume
321.64
ų
Cell a
8.6781
Å
Cell b
8.6781
Å
Cell c
4.2709
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 |
|---|---|---|---|
| 10.19 | 8.6781 | 37.9 | (1,0,0) |
| 14.43 | 6.1364 | 61.9 | (1,1,0) |
| 20.47 | 4.3391 | 33.0 | (2,0,0) |
| 20.80 | 4.2709 | 15.4 | (0,0,1) |
| 22.92 | 3.8810 | 16.3 | (2,1,0) |
| 23.21 | 3.8320 | 15.0 | (1,0,1) |
| 25.41 | 3.5054 | 37.5 | (1,1,1) |
| 29.10 | 3.0682 | 13.9 | (2,2,0) |
| 29.34 | 3.0438 | 27.2 | (2,0,1) |
| 30.91 | 2.8927 | 5.2 | (3,0,0) |
| 31.14 | 2.8723 | 18.6 | (2,1,1) |
| 32.63 | 2.7443 | 22.3 | (3,1,0) |
| 36.04 | 2.4918 | 48.1 | (2,2,1) |
| 37.36 | 2.4069 | 3.1 | (3,2,0) |
| 37.55 | 2.3951 | 3.7 | (3,0,1) |
| 39.01 | 2.3087 | 25.4 | (3,1,1) |
| 41.63 | 2.1695 | 100.0 | (4,0,0) |
| 42.32 | 2.1355 | 48.6 | (0,0,2) |
| 42.97 | 2.1048 | 2.6 | (4,1,0) |
| 43.14 | 2.0968 | 1.5 | (3,2,1) |
| 43.65 | 2.0736 | 2.4 | (1,0,2) |
| 44.28 | 2.0455 | 6.1 | (3,3,0) |
| 44.95 | 2.0168 | 7.7 | (1,1,2) |
| 46.82 | 1.9405 | 7.6 | (4,2,0) |
Energy Properties
Formation Energy/atom
-2.86136
eV/atom
Energy/atom
-6.48794
eV/atom
Energy above Hull
0.1740
eV/atom
Uncorrected Energy
-6.1444
eV/atom
Volume/atom
10.05
ų
c/a Ratio
0.4922
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.7276
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.002260
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
3.4527
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
45.218%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0517
smaller = more stable mixing
VEC
3.344
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.229
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-1035267
Reference Citation
The crystal structure and related material properties of HfMg14CuO16 were obtained from the Materials Project database (MP-ID: mp-1035267, 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_HfMg14CuO16
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.67811013
_cell_length_b 8.67811013
_cell_length_c 4.27091944
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfMg14CuO16
_chemical_formula_sum 'Hf1 Mg14 Cu1 O16'
_cell_volume 321.64121513
_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 0.50000000 0.00000000 1.0
Mg Mg1 1 -0.00000000 0.50000000 0.00000000 1.0
Mg Mg2 1 0.50000000 -0.00000000 0.00000000 1.0
Mg Mg3 1 -0.00000000 0.24424715 0.50000000 1.0
Mg Mg4 1 -0.00000000 0.75575285 0.50000000 1.0
Mg Mg5 1 0.50000000 0.23824645 0.50000000 1.0
Mg Mg6 1 0.50000000 0.76175355 0.50000000 1.0
Mg Mg7 1 0.24424715 -0.00000000 0.50000000 1.0
Mg Mg8 1 0.23824645 0.50000000 0.50000000 1.0
Mg Mg9 1 0.75575285 -0.00000000 0.50000000 1.0
Mg Mg10 1 0.76175355 0.50000000 0.50000000 1.0
Mg Mg11 1 0.23879629 0.23879629 0.00000000 1.0
Mg Mg12 1 0.23879629 0.76120371 0.00000000 1.0
Mg Mg13 1 0.76120371 0.23879629 0.00000000 1.0
Mg Mg14 1 0.76120371 0.76120371 0.00000000 1.0
Cu Cu15 1 -0.00000000 -0.00000000 0.00000000 1.0
O O16 1 0.26865058 -0.00000000 -0.00000000 1.0
O O17 1 0.25341341 0.50000000 0.00000000 1.0
O O18 1 0.73134942 -0.00000000 0.00000000 1.0
O O19 1 0.74658659 0.50000000 -0.00000000 1.0
O O20 1 0.25150998 0.25150998 0.50000000 1.0
O O21 1 0.25150998 0.74849002 0.50000000 1.0
O O22 1 0.74849002 0.25150998 0.50000000 1.0
O O23 1 0.74849002 0.74849002 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 0.26865058 0.00000000 1.0
O O29 1 -0.00000000 0.73134942 0.00000000 1.0
O O30 1 0.50000000 0.25341341 0.00000000 1.0
O O31 1 0.50000000 0.74658659 -0.00000000 1.0
