HfMg6CrO8
High-Entropy Materials HEAMP-ID: mp-1033343 · Space group: P4/mmm (#123)
Basic Information
Formula
HfMg6CrO8
MP-ID
mp-1033343
Elements
4
Sites
16
Density
4.9553
g/cm³
Volume
169.00
ų
Cell a
9.0809
Å
Cell b
4.3140
Å
Cell c
4.3140
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 |
|---|---|---|---|
| 9.74 | 9.0809 | 100.0 | (1,0,0) |
| 19.55 | 4.5405 | 27.6 | (2,0,0) |
| 20.59 | 4.3140 | 21.2 | (0,1,0) |
| 22.82 | 3.8966 | 36.2 | (1,1,0) |
| 28.54 | 3.1274 | 19.0 | (2,1,0) |
| 29.28 | 3.0504 | 20.0 | (0,1,1) |
| 29.51 | 3.0270 | 15.0 | (3,0,0) |
| 30.92 | 2.8916 | 36.0 | (1,1,1) |
| 35.45 | 2.5321 | 48.0 | (2,1,1) |
| 36.25 | 2.4778 | 8.5 | (3,1,0) |
| 39.70 | 2.2702 | 34.8 | (4,0,0) |
| 41.88 | 2.1570 | 61.9 | (0,2,0) |
| 42.05 | 2.1486 | 13.1 | (3,1,1) |
| 43.10 | 2.0986 | 11.9 | (1,2,0) |
| 45.13 | 2.0090 | 6.5 | (4,1,0) |
| 46.62 | 1.9483 | 11.5 | (2,2,0) |
| 47.11 | 1.9293 | 5.3 | (0,2,1) |
| 48.22 | 1.8871 | 10.6 | (1,2,1) |
| 50.09 | 1.8212 | 9.1 | (4,1,1) |
| 51.47 | 1.7756 | 8.2 | (2,2,1) |
| 52.06 | 1.7566 | 11.8 | (3,2,0) |
| 54.85 | 1.6739 | 4.5 | (5,1,0) |
| 56.57 | 1.6269 | 5.3 | (3,2,1) |
| 59.08 | 1.5637 | 38.9 | (4,2,0) |
Energy Properties
Formation Energy/atom
-2.71234
eV/atom
Energy/atom
-7.02338
eV/atom
Energy above Hull
0.3201
eV/atom
Uncorrected Energy
-6.5549
eV/atom
Volume/atom
10.56
ų
c/a Ratio
0.4751
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
3.5577
μB
Mag. Ordering
FiM
Mag. Sites
2
Magnetization/Volume
0.021050
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
2.6320
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
44.946%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0470
smaller = more stable mixing
VEC
3.375
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.233
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-1033343
Reference Citation
The crystal structure and related material properties of HfMg6CrO8 were obtained from the Materials Project database (MP-ID: mp-1033343, 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_HfMg6CrO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.08091147
_cell_length_b 4.31394561
_cell_length_c 4.31394561
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfMg6CrO8
_chemical_formula_sum 'Hf1 Mg6 Cr1 O8'
_cell_volume 168.99691324
_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 0.00000000 0.50000000 0.50000000 1.0
Mg Mg1 1 0.50000000 0.00000000 -0.00000000 1.0
Mg Mg2 1 0.50000000 0.50000000 0.50000000 1.0
Mg Mg3 1 0.26348354 0.00000000 0.50000000 1.0
Mg Mg4 1 0.73651646 0.00000000 0.50000000 1.0
Mg Mg5 1 0.26348354 0.50000000 -0.00000000 1.0
Mg Mg6 1 0.73651646 0.50000000 0.00000000 1.0
Cr Cr7 1 0.00000000 0.00000000 -0.00000000 1.0
O O8 1 0.27340779 0.00000000 0.00000000 1.0
O O9 1 0.72659221 -0.00000000 -0.00000000 1.0
O O10 1 0.25180779 0.50000000 0.50000000 1.0
O O11 1 0.74819221 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
