LaHfMg6O8

High-Entropy Materials HEA

MP-ID: mp-1030988 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

LaHfMg6O8

MP-ID

mp-1030988

Elements

Sites

Density

5.2178

g/cm³

Volume

188.15

Å³

Cell a

9.0778

Cell b

4.5527

Cell c

4.5527

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

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
9.74	9.0778	100.0	(1,0,0)
19.50	4.5527	1.1	(0,1,0)
19.56	4.5389	28.6	(2,0,0)
21.84	4.0696	2.1	(1,1,0)
27.71	3.2192	23.5	(0,1,1)
29.44	3.0341	42.3	(1,1,1)
29.52	3.0260	15.9	(3,0,0)
34.15	2.6258	44.2	(2,1,1)
39.59	2.2763	47.7	(0,2,0)
39.72	2.2695	21.7	(4,0,0)
40.87	2.2080	14.1	(1,2,0)
40.93	2.2048	14.3	(3,1,1)
44.53	2.0348	13.9	(2,2,0)
49.12	1.8549	10.6	(4,1,1)
50.15	1.8191	14.3	(3,2,0)
57.23	1.6096	15.0	(0,2,2)
57.33	1.6072	27.5	(4,2,0)
58.21	1.5849	5.1	(1,2,2)
58.35	1.5814	7.7	(5,1,1)
61.08	1.5170	5.5	(2,2,2)
61.27	1.5130	1.8	(6,0,0)
64.75	1.4397	4.4	(0,3,1)
65.66	1.4219	9.0	(1,3,1)
65.71	1.4211	6.3	(3,2,2)

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Energy Properties

Formation Energy/atom

-2.70542

eV/atom

Energy/atom

-6.72165

eV/atom

Energy above Hull

0.3931

eV/atom

Uncorrected Energy

-6.3782

eV/atom

Volume/atom

11.76

Å³

c/a Ratio

0.5015

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.5903

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003140

μB/Å³

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

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacgrdk aaacgrhr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1030988

Reference Citation

The crystal structure and related material properties of LaHfMg6O8 were obtained from the Materials Project database (MP-ID: mp-1030988, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_LaHfMg6O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.07783966
_cell_length_b   4.55266498
_cell_length_c   4.55266498
_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   188.15418961
_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  0.00000000  0.50000000  0.50000000  1.0
  Mg  Mg2  1  0.50000000  0.00000000  -0.00000000  1.0
  Mg  Mg3  1  0.50000000  0.50000000  0.50000000  1.0
  Mg  Mg4  1  0.27251870  0.00000000  0.50000000  1.0
  Mg  Mg5  1  0.72748130  -0.00000000  0.50000000  1.0
  Mg  Mg6  1  0.27251870  0.50000000  -0.00000000  1.0
  Mg  Mg7  1  0.72748130  0.50000000  0.00000000  1.0
  O  O8  1  0.27719733  -0.00000000  0.00000000  1.0
  O  O9  1  0.72280267  0.00000000  -0.00000000  1.0
  O  O10  1  0.26099252  0.50000000  0.50000000  1.0
  O  O11  1  0.73900748  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

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