LiHfMg6O7

High-Entropy Materials HEA

MP-ID: mp-1031107 · Space group: P4mm (#99)

Materials Project API

Basic Information

Formula

LiHfMg6O7

MP-ID

mp-1031107

Elements

Sites

Density

4.6050

g/cm³

Volume

159.84

Å³

Cell a

8.7549

Cell b

4.2728

Cell c

4.2728

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4mm

Point Group

4mm

Crystal System

Tetragonal

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
10.10	8.7549	77.9	(1,0,0)
20.29	4.3774	24.7	(2,0,0)
20.79	4.2728	49.9	(0,1,0)
23.16	3.8399	100.0	(1,1,0)
29.21	3.0577	66.6	(2,1,0)
29.57	3.0214	11.3	(0,1,1)
30.64	2.9183	8.9	(3,0,0)
31.32	2.8561	26.4	(1,1,1)
36.12	2.4866	52.1	(2,1,1)
37.31	2.4099	27.9	(3,1,0)
41.25	2.1887	36.6	(4,0,0)
42.30	2.1364	68.6	(0,2,0)
43.10	2.0990	11.7	(3,1,1)
43.61	2.0755	10.1	(1,2,0)
46.63	1.9480	13.0	(4,1,0)
47.35	1.9200	10.8	(2,2,0)
47.59	1.9109	12.1	(0,2,1)
48.78	1.8669	27.6	(1,2,1)
51.56	1.7725	5.5	(4,1,1)
52.23	1.7513	26.0	(2,2,1)
52.24	1.7510	1.1	(5,0,0)
53.13	1.7239	7.7	(3,2,0)
56.82	1.6202	9.1	(5,1,0)
57.66	1.5987	16.0	(3,2,1)

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Energy Properties

Formation Energy/atom

-2.68996

eV/atom

Energy/atom

-6.44227

eV/atom

Energy above Hull

0.1722

eV/atom

Uncorrected Energy

-6.1217

eV/atom

Volume/atom

10.66

Å³

c/a Ratio

0.4881

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.006260

μB/Å³

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

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacgrhz aaacgrlt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1031107

Reference Citation

The crystal structure and related material properties of LiHfMg6O7 were obtained from the Materials Project database (MP-ID: mp-1031107, 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_LiHfMg6O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.75485237
_cell_length_b   4.27282977
_cell_length_c   4.27282977
_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   159.83798971
_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  0.00130618  0.00000000  -0.00000000  1.0
  Hf  Hf1  1  0.00570282  0.50000000  0.50000000  1.0
  Mg  Mg2  1  0.49931073  0.00000000  0.00000000  1.0
  Mg  Mg3  1  0.50183685  0.50000000  0.50000000  1.0
  Mg  Mg4  1  0.25355905  0.00000000  0.50000000  1.0
  Mg  Mg5  1  0.74554999  0.00000000  0.50000000  1.0
  Mg  Mg6  1  0.25355905  0.50000000  -0.00000000  1.0
  Mg  Mg7  1  0.74554999  0.50000000  0.00000000  1.0
  O  O8  1  0.26023205  0.00000000  0.00000000  1.0
  O  O9  1  0.74070484  0.00000000  0.00000000  1.0
  O  O10  1  0.74759996  0.50000000  0.50000000  1.0
  O  O11  1  0.99648791  0.00000000  0.50000000  1.0
  O  O12  1  0.50105634  0.00000000  0.50000000  1.0
  O  O13  1  0.99648791  0.50000000  0.00000000  1.0
  O  O14  1  0.50105634  0.50000000  -0.00000000  1.0

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