HfMg14CrO16
High-Entropy Materials HEAMP-ID: mp-1033839 · Space group: P4/mmm (#123)
Basic Information
Formula
HfMg14CrO16
MP-ID
mp-1033839
Elements
4
Sites
32
Density
4.2203
g/cm³
Volume
325.29
ų
Cell a
8.6984
Å
Cell b
8.6984
Å
Cell c
4.2993
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 |
|---|---|---|---|
| 10.17 | 8.6984 | 53.3 | (1,0,0) |
| 14.40 | 6.1507 | 53.4 | (1,1,0) |
| 20.42 | 4.3492 | 28.8 | (2,0,0) |
| 20.66 | 4.2993 | 13.8 | (0,0,1) |
| 22.86 | 3.8900 | 21.2 | (2,1,0) |
| 23.08 | 3.8542 | 19.9 | (1,0,1) |
| 25.27 | 3.5238 | 33.5 | (1,1,1) |
| 29.04 | 3.0753 | 12.2 | (2,2,0) |
| 29.21 | 3.0576 | 23.9 | (2,0,1) |
| 30.84 | 2.8995 | 5.8 | (3,0,0) |
| 31.00 | 2.8845 | 22.5 | (2,1,1) |
| 32.55 | 2.7507 | 20.0 | (3,1,0) |
| 35.90 | 2.5013 | 45.5 | (2,2,1) |
| 37.27 | 2.4125 | 4.5 | (3,2,0) |
| 37.41 | 2.4039 | 5.2 | (3,0,1) |
| 38.87 | 2.3170 | 22.0 | (3,1,1) |
| 41.53 | 2.1746 | 100.0 | (4,0,0) |
| 42.03 | 2.1497 | 48.9 | (0,0,2) |
| 42.87 | 2.1097 | 3.8 | (4,1,0) |
| 42.99 | 2.1039 | 3.8 | (3,2,1) |
| 43.36 | 2.0869 | 3.6 | (1,0,2) |
| 44.17 | 2.0502 | 5.4 | (3,3,0) |
| 44.65 | 2.0293 | 6.5 | (1,1,2) |
| 46.70 | 1.9450 | 6.4 | (4,2,0) |
Energy Properties
Formation Energy/atom
-2.84944
eV/atom
Energy/atom
-6.64957
eV/atom
Energy above Hull
0.1859
eV/atom
Uncorrected Energy
-6.2436
eV/atom
Volume/atom
10.17
ų
c/a Ratio
0.4943
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
5.1909
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.015960
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
3.6803
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
45.218%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0561
smaller = more stable mixing
VEC
3.188
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.207
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-1033839
Reference Citation
The crystal structure and related material properties of HfMg14CrO16 were obtained from the Materials Project database (MP-ID: mp-1033839, 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_HfMg14CrO16
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.69838022
_cell_length_b 8.69838022
_cell_length_c 4.29931480
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfMg14CrO16
_chemical_formula_sum 'Hf1 Mg14 Cr1 O16'
_cell_volume 325.29397586
_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 0.24846652 0.50000000 1.0
Mg Mg4 1 0.00000000 0.75153348 0.50000000 1.0
Mg Mg5 1 0.50000000 0.24039412 0.50000000 1.0
Mg Mg6 1 0.50000000 0.75960588 0.50000000 1.0
Mg Mg7 1 0.24846652 0.00000000 0.50000000 1.0
Mg Mg8 1 0.24039412 0.50000000 0.50000000 1.0
Mg Mg9 1 0.75153348 0.00000000 0.50000000 1.0
Mg Mg10 1 0.75960588 0.50000000 0.50000000 1.0
Mg Mg11 1 0.24219188 0.24219188 0.00000000 1.0
Mg Mg12 1 0.24219188 0.75780812 0.00000000 1.0
Mg Mg13 1 0.75780812 0.24219188 0.00000000 1.0
Mg Mg14 1 0.75780812 0.75780812 0.00000000 1.0
Cr Cr15 1 0.00000000 0.00000000 0.00000000 1.0
O O16 1 0.26679016 0.00000000 0.00000000 1.0
O O17 1 0.25200061 0.50000000 0.00000000 1.0
O O18 1 0.73320984 0.00000000 0.00000000 1.0
O O19 1 0.74799939 0.50000000 0.00000000 1.0
O O20 1 0.25087030 0.25087030 0.50000000 1.0
O O21 1 0.25087030 0.74912970 0.50000000 1.0
O O22 1 0.74912970 0.25087030 0.50000000 1.0
O O23 1 0.74912970 0.74912970 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 0.26679016 0.00000000 1.0
O O29 1 0.00000000 0.73320984 0.00000000 1.0
O O30 1 0.50000000 0.25200061 0.00000000 1.0
O O31 1 0.50000000 0.74799939 0.00000000 1.0
