HfMg6NiO8

高熵材料 HEA

MP-ID: mp-1031896 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

HfMg6NiO8

MP-ID

mp-1031896

Elements

Sites

Density

5.0350

g/cm³

Volume

168.53

Å³

Cell a

9.1789

Cell b

4.2850

Cell c

4.2850

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
9.64	9.1789	57.1	(1,0,0)
19.34	4.5894	51.6	(2,0,0)
20.73	4.2850	82.3	(0,1,0)
22.90	3.8827	49.0	(1,1,0)
28.50	3.1320	77.4	(2,1,0)
29.19	3.0596	10.1	(3,0,0)
29.48	3.0299	34.9	(0,1,1)
31.08	2.8772	28.2	(1,1,1)
35.50	2.5286	80.7	(2,1,1)
36.07	2.4900	9.7	(3,1,0)
39.26	2.2947	56.8	(4,0,0)
41.97	2.1529	2.5	(3,1,1)
42.18	2.1425	100.0	(0,2,0)
43.37	2.0864	6.9	(1,2,0)
44.80	2.0229	21.2	(4,1,0)
46.79	1.9414	21.0	(2,2,0)
47.44	1.9163	19.0	(0,2,1)
48.53	1.8758	13.8	(1,2,1)
49.85	1.8293	18.5	(4,1,1)
51.69	1.7683	29.9	(2,2,1)
52.12	1.7550	8.6	(3,2,0)
54.37	1.6874	6.7	(5,1,0)
56.68	1.6241	6.1	(3,2,1)
58.81	1.5701	10.6	(5,1,1)

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Energy Properties

Formation Energy/atom

-2.67484

eV/atom

Energy/atom

-6.74383

eV/atom

Energy above Hull

0.3576

eV/atom

Uncorrected Energy

-6.2415

eV/atom

Volume/atom

10.53

Å³

c/a Ratio

0.4668

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0137

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.006010

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)

aaacgsmi aaacgspv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1031896

Reference Citation

The crystal structure and related material properties of HfMg6NiO8 were obtained from the Materials Project database (MP-ID: mp-1031896, 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   9.17885430
_cell_length_b   4.28495070
_cell_length_c   4.28495070
_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   168.53113099
_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  0.50000000  0.00000000  0.00000000  1.0
  Mg  Mg1  1  0.00000000  0.50000000  0.50000000  1.0
  Mg  Mg2  1  0.50000000  0.50000000  0.50000000  1.0
  Mg  Mg3  1  0.22667718  0.00000000  0.50000000  1.0
  Mg  Mg4  1  0.77332282  0.00000000  0.50000000  1.0
  Mg  Mg5  1  0.22667718  0.50000000  0.00000000  1.0
  Mg  Mg6  1  0.77332282  0.50000000  0.00000000  1.0
  Ni  Ni7  1  0.00000000  0.00000000  0.00000000  1.0
  O  O8  1  0.27429785  0.00000000  0.00000000  1.0
  O  O9  1  0.72570215  0.00000000  0.00000000  1.0
  O  O10  1  0.24433633  0.50000000  0.50000000  1.0
  O  O11  1  0.75566367  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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