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LiHfMg6O7

High-Entropy Materials HEA

MP-ID: mp-1031098 · Space group: P4mm (#99)

Basic Information

Formula
LiHfMg6O7
MP-ID
mp-1031098
Elements
4
Sites
15
Density
4.5599
g/cm³
Volume
161.42
ų
Cell a
8.7546
Å
Cell b
4.2940
Å
Cell c
4.2940
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4mm
Point Group
4mm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal P
Stability
No
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
10.10 8.7546 100.0 (1,0,0)
20.29 4.3773 19.3 (2,0,0)
20.69 4.2940 19.7 (0,1,0)
23.07 3.8552 74.6 (1,1,0)
29.13 3.0653 30.6 (2,1,0)
29.42 3.0363 8.6 (0,1,1)
30.64 2.9182 13.2 (3,0,0)
31.18 2.8687 41.2 (1,1,1)
36.00 2.4949 38.5 (2,1,1)
37.25 2.4136 22.3 (3,1,0)
41.25 2.1886 26.3 (4,0,0)
42.09 2.1470 52.6 (0,2,0)
42.99 2.1040 9.0 (3,1,1)
43.40 2.0852 12.5 (1,2,0)
46.58 1.9500 5.4 (4,1,0)
47.15 1.9276 8.5 (2,2,0)
47.34 1.9203 5.1 (0,2,1)
48.54 1.8757 20.8 (1,2,1)
51.47 1.7755 5.1 (4,1,1)
52.00 1.7585 12.2 (2,2,1)
52.95 1.7294 11.5 (3,2,0)
56.78 1.6213 6.4 (5,1,0)
57.45 1.6042 12.8 (3,2,1)
60.40 1.5327 30.9 (4,2,0)
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Energy Properties

Formation Energy/atom
-2.65430
eV/atom
Energy/atom
-6.40661
eV/atom
Energy above Hull
0.2079
eV/atom
Uncorrected Energy
-6.0860
eV/atom
Volume/atom
10.76
ų
c/a Ratio
0.4905

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.7807
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.004840
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.467
Element Family
Metalloid-Nonmetal
Solute Fraction
0.533
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0833
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.0062
J/mol·K
Ω Parameter
4.7433
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
43.789%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0867
smaller = more stable mixing
VEC
3.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.124
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7814
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1031098
Reference Citation

The crystal structure and related material properties of LiHfMg6O7 were obtained from the Materials Project database (MP-ID: mp-1031098, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_LiHfMg6O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.75456782
_cell_length_b   4.29397156
_cell_length_c   4.29397156
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiHfMg6O7
_chemical_formula_sum   'Li1 Hf1 Mg6 O7'
_cell_volume   161.41840022
_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
  Li  Li0  1  0.99541262  0.00000000  -0.00000000  1.0
  Hf  Hf1  1  0.49644750  0.00000000  -0.00000000  1.0
  Mg  Mg2  1  0.00171709  0.50000000  0.50000000  1.0
  Mg  Mg3  1  0.49757450  0.50000000  0.50000000  1.0
  Mg  Mg4  1  0.23128539  0.00000000  0.50000000  1.0
  Mg  Mg5  1  0.77034959  0.00000000  0.50000000  1.0
  Mg  Mg6  1  0.23128539  0.50000000  0.00000000  1.0
  Mg  Mg7  1  0.77034959  0.50000000  -0.00000000  1.0
  O  O8  1  0.74428116  0.00000000  -0.00000000  1.0
  O  O9  1  0.25337453  0.50000000  0.50000000  1.0
  O  O10  1  0.74634813  0.50000000  0.50000000  1.0
  O  O11  1  0.00042416  0.00000000  0.50000000  1.0
  O  O12  1  0.50536309  0.00000000  0.50000000  1.0
  O  O13  1  0.00042416  0.50000000  -0.00000000  1.0
  O  O14  1  0.50536309  0.50000000  -0.00000000  1.0
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