LaHfMg6O8
High-Entropy Materials HEAMP-ID: mp-1031009 · Space group: P4/mmm (#123)
Basic Information
Formula
LaHfMg6O8
MP-ID
mp-1031009
Elements
4
Sites
16
Density
5.0806
g/cm³
Volume
193.23
ų
Cell a
9.1660
Å
Cell b
4.5915
Å
Cell c
4.5915
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 |
|---|---|---|---|
| 9.65 | 9.1660 | 7.8 | (1,0,0) |
| 19.33 | 4.5915 | 100.0 | (0,1,0) |
| 19.37 | 4.5830 | 50.5 | (2,0,0) |
| 21.65 | 4.1052 | 4.1 | (1,1,0) |
| 27.47 | 3.2467 | 43.1 | (0,1,1) |
| 27.50 | 3.2437 | 86.5 | (2,1,0) |
| 29.18 | 3.0604 | 1.3 | (1,1,1) |
| 33.84 | 2.6493 | 81.8 | (2,1,1) |
| 39.24 | 2.2957 | 87.7 | (0,2,0) |
| 39.32 | 2.2915 | 42.6 | (4,0,0) |
| 40.51 | 2.2270 | 1.1 | (1,2,0) |
| 40.54 | 2.2250 | 1.2 | (3,1,1) |
| 44.10 | 2.0534 | 24.4 | (0,2,1) |
| 44.12 | 2.0526 | 24.7 | (2,2,0) |
| 44.17 | 2.0503 | 23.8 | (4,1,0) |
| 45.26 | 2.0037 | 1.3 | (1,2,1) |
| 48.59 | 1.8739 | 37.1 | (2,2,1) |
| 48.63 | 1.8722 | 18.6 | (4,1,1) |
| 56.71 | 1.6233 | 27.7 | (0,2,2) |
| 56.76 | 1.6218 | 54.1 | (4,2,0) |
| 60.49 | 1.5305 | 4.8 | (0,3,0) |
| 60.51 | 1.5302 | 9.8 | (2,2,2) |
| 60.55 | 1.5292 | 18.9 | (4,2,1) |
| 60.61 | 1.5277 | 2.7 | (6,0,0) |
Energy Properties
Formation Energy/atom
-2.61273
eV/atom
Energy/atom
-6.62896
eV/atom
Energy above Hull
0.4858
eV/atom
Uncorrected Energy
-6.2855
eV/atom
Volume/atom
12.08
ų
c/a Ratio
0.5009
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.1201
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000620
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
2.1381
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
47.063%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0799
smaller = more stable mixing
VEC
3.188
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.495
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-1031009
Reference Citation
The crystal structure and related material properties of LaHfMg6O8 were obtained from the Materials Project database (MP-ID: mp-1031009, 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_LaHfMg6O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.16597963
_cell_length_b 4.59146668
_cell_length_c 4.59146668
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaHfMg6O8
_chemical_formula_sum 'La1 Hf1 Mg6 O8'
_cell_volume 193.23320703
_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
La La0 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 0.26082076 0.00000000 0.50000000 1.0
Mg Mg5 1 0.73917924 -0.00000000 0.50000000 1.0
Mg Mg6 1 0.26082076 0.50000000 -0.00000000 1.0
Mg Mg7 1 0.73917924 0.50000000 0.00000000 1.0
O O8 1 0.26695197 0.00000000 0.00000000 1.0
O O9 1 0.73304803 -0.00000000 -0.00000000 1.0
O O10 1 0.24751525 0.50000000 0.50000000 1.0
O O11 1 0.75248475 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
