HfMg6CuO8

高熵材料 HEA

MP-ID: mp-1032239 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

HfMg6CuO8

MP-ID

mp-1032239

Elements

Sites

Density

5.1999

g/cm³

Volume

164.73

Å³

Cell a

8.9626

Cell b

4.2872

Cell c

4.2872

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
9.87	8.9626	100.0	(1,0,0)
19.81	4.4813	26.0	(2,0,0)
20.72	4.2872	13.8	(0,1,0)
23.00	3.8675	23.5	(1,1,0)
28.82	3.0979	12.1	(2,1,0)
29.46	3.0315	19.6	(0,1,1)
29.91	2.9875	12.9	(3,0,0)
31.14	2.8717	34.6	(1,1,1)
35.76	2.5109	45.0	(2,1,1)
36.66	2.4511	5.2	(3,1,0)
40.25	2.2407	30.6	(4,0,0)
42.16	2.1436	54.7	(0,2,0)
42.48	2.1279	13.7	(3,1,1)
43.40	2.0848	12.3	(1,2,0)
45.69	1.9858	4.0	(4,1,0)
46.99	1.9338	11.2	(2,2,0)
47.42	1.9173	3.3	(0,2,1)
48.56	1.8749	6.7	(1,2,1)
50.66	1.8019	8.7	(4,1,1)
50.94	1.7925	1.2	(5,0,0)
51.87	1.7627	5.1	(2,2,1)
52.54	1.7417	10.5	(3,2,0)
55.57	1.6538	2.8	(5,1,0)
57.08	1.6136	3.3	(3,2,1)

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Energy Properties

Formation Energy/atom

-2.71582

eV/atom

Energy/atom

-6.67975

eV/atom

Energy above Hull

0.3166

eV/atom

Uncorrected Energy

-6.3363

eV/atom

Volume/atom

10.30

Å³

c/a Ratio

0.4783

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.7618

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004620

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

2.3017

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

44.946%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0380

smaller = more stable mixing

VEC

3.688

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.357

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7653

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacgszn aaacgtcp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1032239

Reference Citation

The crystal structure and related material properties of HfMg6CuO8 were obtained from the Materials Project database (MP-ID: mp-1032239, 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_HfMg6CuO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.96261925
_cell_length_b   4.28720789
_cell_length_c   4.28720789
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMg6CuO8
_chemical_formula_sum   'Hf1 Mg6 Cu1 O8'
_cell_volume   164.73429958
_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  0.25988349  -0.00000000  0.50000000  1.0
  Mg  Mg4  1  0.74011651  0.00000000  0.50000000  1.0
  Mg  Mg5  1  0.25988349  0.50000000  -0.00000000  1.0
  Mg  Mg6  1  0.74011651  0.50000000  0.00000000  1.0
  Cu  Cu7  1  -0.00000000  0.00000000  0.00000000  1.0
  O  O8  1  0.27109876  -0.00000000  0.00000000  1.0
  O  O9  1  0.72890124  0.00000000  -0.00000000  1.0
  O  O10  1  0.25021934  0.50000000  0.50000000  1.0
  O  O11  1  0.74978066  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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