HfMg6NiO8

高熵材料 HEA

MP-ID: mp-1031788 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

HfMg6NiO8

MP-ID

mp-1031788

Elements

Sites

Density

5.1407

g/cm³

Volume

165.07

Å³

Cell a

9.1157

Cell b

4.2553

Cell c

4.2553

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
9.70	9.1157	100.0	(1,0,0)
19.48	4.5578	26.8	(2,0,0)
20.88	4.2553	14.7	(0,1,0)
23.07	3.8559	25.9	(1,1,0)
28.70	3.1104	13.3	(2,1,0)
29.39	3.0386	13.9	(3,0,0)
29.69	3.0090	18.8	(0,1,1)
31.31	2.8573	33.8	(1,1,1)
35.76	2.5111	44.5	(2,1,1)
36.33	2.4728	5.5	(3,1,0)
39.54	2.2789	32.0	(4,0,0)
42.27	2.1381	13.0	(3,1,1)
42.49	2.1277	53.5	(0,2,0)
43.69	2.0720	11.6	(1,2,0)
45.13	2.0090	4.6	(4,1,0)
47.14	1.9279	10.9	(2,2,0)
47.79	1.9030	3.6	(0,2,1)
48.89	1.8629	7.3	(1,2,1)
50.03	1.8231	1.1	(5,0,0)
50.22	1.8167	8.7	(4,1,1)
52.08	1.7561	5.5	(2,2,1)
52.51	1.7429	10.7	(3,2,0)
54.78	1.6758	3.4	(5,1,0)
57.11	1.6128	3.4	(3,2,1)

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Energy Properties

Formation Energy/atom

-2.68220

eV/atom

Energy/atom

-6.75119

eV/atom

Energy above Hull

0.3503

eV/atom

Uncorrected Energy

-6.2489

eV/atom

Volume/atom

10.32

Å³

c/a Ratio

0.4668

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.7748

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.010750

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

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

1.6033

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

44.963%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0377

smaller = more stable mixing

VEC

3.625

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.511

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7653

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacgsie aaacgsmm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1031788

Reference Citation

The crystal structure and related material properties of HfMg6NiO8 were obtained from the Materials Project database (MP-ID: mp-1031788, 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_HfMg6NiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.11566420
_cell_length_b   4.25533145
_cell_length_c   4.25533145
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMg6NiO8
_chemical_formula_sum   'Hf1 Mg6 Ni1 O8'
_cell_volume   165.06504124
_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
  Hf  Hf0  1  0.00000000  0.50000000  0.50000000  1.0
  Mg  Mg1  1  0.50000000  0.00000000  -0.00000000  1.0
  Mg  Mg2  1  0.50000000  0.50000000  0.50000000  1.0
  Mg  Mg3  1  0.26203568  0.00000000  0.50000000  1.0
  Mg  Mg4  1  0.73796432  -0.00000000  0.50000000  1.0
  Mg  Mg5  1  0.26203568  0.50000000  0.00000000  1.0
  Mg  Mg6  1  0.73796432  0.50000000  -0.00000000  1.0
  Ni  Ni7  1  0.00000000  0.00000000  -0.00000000  1.0
  O  O8  1  0.27454376  -0.00000000  -0.00000000  1.0
  O  O9  1  0.72545624  0.00000000  0.00000000  1.0
  O  O10  1  0.24826846  0.50000000  0.50000000  1.0
  O  O11  1  0.75173154  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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