CeHfMg6O8
High-Entropy Materials HEAMP-ID: mp-1031221 · Space group: P4/mmm (#123)
Basic Information
Formula
CeHfMg6O8
MP-ID
mp-1031221
Elements
4
Sites
16
Density
5.2089
g/cm³
Volume
188.86
ų
Cell a
9.1250
Å
Cell b
4.5494
Å
Cell c
4.5494
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 |
|---|---|---|---|
| 9.69 | 9.1250 | 7.1 | (1,0,0) |
| 19.46 | 4.5625 | 50.9 | (2,0,0) |
| 19.51 | 4.5494 | 100.0 | (0,1,0) |
| 21.83 | 4.0715 | 3.2 | (1,1,0) |
| 27.69 | 3.2215 | 86.6 | (2,1,0) |
| 27.73 | 3.2169 | 43.0 | (0,1,1) |
| 29.44 | 3.0339 | 1.2 | (1,1,1) |
| 34.10 | 2.6291 | 81.6 | (2,1,1) |
| 39.50 | 2.2813 | 42.7 | (4,0,0) |
| 39.62 | 2.2747 | 86.2 | (0,2,0) |
| 44.43 | 2.0392 | 24.1 | (4,1,0) |
| 44.51 | 2.0357 | 24.5 | (2,2,0) |
| 44.53 | 2.0346 | 24.2 | (0,2,1) |
| 45.69 | 1.9858 | 1.0 | (1,2,1) |
| 48.95 | 1.8609 | 18.7 | (4,1,1) |
| 49.02 | 1.8582 | 36.9 | (2,2,1) |
| 57.19 | 1.6108 | 53.6 | (4,2,0) |
| 57.28 | 1.6085 | 27.1 | (0,2,2) |
| 60.92 | 1.5208 | 2.6 | (6,0,0) |
| 61.02 | 1.5184 | 19.0 | (4,2,1) |
| 61.09 | 1.5170 | 9.7 | (2,2,2) |
| 61.11 | 1.5165 | 4.8 | (0,3,0) |
| 64.62 | 1.4424 | 8.3 | (6,1,0) |
| 64.78 | 1.4391 | 8.1 | (2,3,0) |
Energy Properties
Formation Energy/atom
-2.61178
eV/atom
Energy/atom
-6.69057
eV/atom
Energy above Hull
0.4478
eV/atom
Uncorrected Energy
-6.3471
eV/atom
Volume/atom
11.80
ų
c/a Ratio
0.4986
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.3031
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.006900
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
2.0976
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
46.489%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0784
smaller = more stable mixing
VEC
3.188
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.510
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-1031221
Reference Citation
The crystal structure and related material properties of CeHfMg6O8 were obtained from the Materials Project database (MP-ID: mp-1031221, 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_CeHfMg6O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.12502238
_cell_length_b 4.54940200
_cell_length_c 4.54940200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeHfMg6O8
_chemical_formula_sum 'Ce1 Hf1 Mg6 O8'
_cell_volume 188.86112254
_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
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1.0
Hf Hf1 1 0.50000000 0.00000000 0.00000000 1.0
Mg Mg2 1 0.00000000 0.50000000 0.50000000 1.0
Mg Mg3 1 0.50000000 0.50000000 0.50000000 1.0
Mg Mg4 1 0.26034211 -0.00000000 0.50000000 1.0
Mg Mg5 1 0.73965789 0.00000000 0.50000000 1.0
Mg Mg6 1 0.26034211 0.50000000 -0.00000000 1.0
Mg Mg7 1 0.73965789 0.50000000 0.00000000 1.0
O O8 1 0.26398502 -0.00000000 0.00000000 1.0
O O9 1 0.73601498 0.00000000 -0.00000000 1.0
O O10 1 0.25302099 0.50000000 0.50000000 1.0
O O11 1 0.74697901 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
