HfMg6Cu

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1022074 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

HfMg6Cu

MP-ID

mp-1022074

Elements

Sites

Density

3.8884

g/cm³

Volume

331.28

Å³

Cell a

4.9063

Cell b

5.9384

Cell c

11.3702

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

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
15.59	5.6851	77.2	(0,0,2)
16.84	5.2637	37.6	(0,1,1)
18.08	4.9063	53.6	(1,0,0)
23.96	3.7143	50.5	(1,0,2)
24.81	3.5890	33.3	(1,1,1)
27.93	3.1948	13.1	(0,1,3)
30.10	2.9692	15.9	(0,2,0)
31.47	2.8426	17.5	(0,0,4)
33.47	2.6773	21.8	(1,1,3)
34.07	2.6319	47.0	(0,2,2)
35.33	2.5402	20.9	(1,2,0)
36.53	2.4596	68.2	(1,0,4)
36.63	2.4531	40.3	(2,0,0)
38.83	2.3192	100.0	(1,2,2)
40.03	2.2524	15.3	(2,0,2)
40.57	2.2235	8.6	(2,1,1)
42.57	2.1237	8.4	(0,1,5)
44.10	2.0533	9.2	(0,2,4)
46.57	1.9501	2.9	(0,3,1)
46.60	1.9489	8.9	(1,1,5)
46.68	1.9457	6.8	(2,1,3)
48.01	1.8950	2.8	(0,0,6)
48.03	1.8941	16.7	(1,2,4)
48.11	1.8912	8.8	(2,2,0)

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Energy Properties

Formation Energy/atom

0.14239

eV/atom

Energy/atom

-2.83751

eV/atom

Energy above Hull

0.1909

eV/atom

Uncorrected Energy

-2.8375

eV/atom

Volume/atom

20.70

Å³

c/a Ratio

2.3175

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0023

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.750

Element Family

Alkali-AlkEarth

Solute Fraction

0.250

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7356

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.1160

J/mol·K

Ω Parameter

0.7624

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.762%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1956

smaller = more stable mixing

VEC

3.375

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.428

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacgefo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1022074

Reference Citation

The crystal structure and related material properties of HfMg6Cu were obtained from the Materials Project database (MP-ID: mp-1022074, 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_HfMg6Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.90627600
_cell_length_b   5.93838500
_cell_length_c   11.37022300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMg6Cu
_chemical_formula_sum   'Hf2 Mg12 Cu2'
_cell_volume   331.27549268
_cell_formula_units_Z   2
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  0.50000000  0.18160300  1.0
  Hf  Hf1  1  0.50000000  0.00000000  0.68160300  1.0
  Mg  Mg2  1  0.50000000  0.25148000  0.42957800  1.0
  Mg  Mg3  1  0.50000000  0.74852000  0.42957800  1.0
  Mg  Mg4  1  0.00000000  0.74885500  0.08175100  1.0
  Mg  Mg5  1  0.00000000  0.25114500  0.08175100  1.0
  Mg  Mg6  1  0.00000000  0.00000000  0.30980900  1.0
  Mg  Mg7  1  0.00000000  0.50000000  0.33343100  1.0
  Mg  Mg8  1  0.50000000  0.75148000  0.92957800  1.0
  Mg  Mg9  1  0.50000000  0.24852000  0.92957800  1.0
  Mg  Mg10  1  0.00000000  0.24885500  0.58175100  1.0
  Mg  Mg11  1  0.00000000  0.75114500  0.58175100  1.0
  Mg  Mg12  1  0.00000000  0.50000000  0.80980900  1.0
  Mg  Mg13  1  0.00000000  0.00000000  0.83343100  1.0
  Cu  Cu14  1  0.50000000  0.00000000  0.15249600  1.0
  Cu  Cu15  1  0.50000000  0.50000000  0.65249600  1.0

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