HfMg6Co

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1022043 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

HfMg6Co

MP-ID

mp-1022043

Elements

Sites

Density

3.9949

g/cm³

Volume

318.61

Å³

Cell a

4.9159

Cell b

5.7639

Cell c

11.2443

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
15.76	5.6221	82.7	(0,0,2)
17.29	5.1293	41.9	(0,1,1)
18.04	4.9159	56.2	(1,0,0)
24.05	3.7007	52.1	(1,0,2)
25.09	3.5491	40.5	(1,1,1)
28.40	3.1422	13.1	(0,1,3)
31.03	2.8820	15.2	(0,2,0)
31.83	2.8111	18.4	(0,0,4)
33.86	2.6476	21.2	(1,1,3)
34.99	2.5646	49.0	(0,2,2)
36.13	2.4862	20.3	(1,2,0)
36.56	2.4580	43.6	(2,0,0)
36.83	2.4403	77.3	(1,0,4)
39.64	2.2738	100.0	(1,2,2)
40.03	2.2521	16.6	(2,0,2)
40.70	2.2166	10.4	(2,1,1)
43.18	2.0950	7.0	(0,1,5)
45.05	2.0123	9.9	(0,2,4)
46.93	1.9360	7.1	(2,1,3)
47.16	1.9273	6.4	(1,1,5)
48.04	1.8939	3.5	(0,3,1)
48.58	1.8741	3.3	(0,0,6)
48.69	1.8702	8.7	(2,2,0)
48.91	1.8623	18.2	(1,2,4)

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Energy Properties

Formation Energy/atom

0.20778

eV/atom

Energy/atom

-3.15140

eV/atom

Energy above Hull

0.3429

eV/atom

Uncorrected Energy

-3.1514

eV/atom

Volume/atom

19.91

Å³

c/a Ratio

2.2873

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0197

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000060

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

0.4307

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.416%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1890

smaller = more stable mixing

VEC

3.125

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-17.417

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacgeei

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1022043

Reference Citation

The crystal structure and related material properties of HfMg6Co were obtained from the Materials Project database (MP-ID: mp-1022043, 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_HfMg6Co
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.91592500
_cell_length_b   5.76391200
_cell_length_c   11.24428300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMg6Co
_chemical_formula_sum   'Hf2 Mg12 Co2'
_cell_volume   318.60629890
_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  0.00000000  0.50000000  0.17972000  1.0
  Hf  Hf1  1  0.00000000  0.00000000  0.67972000  1.0
  Mg  Mg2  1  0.00000000  0.25170000  0.42778400  1.0
  Mg  Mg3  1  0.00000000  0.74830000  0.42778400  1.0
  Mg  Mg4  1  0.50000000  0.75336300  0.08123700  1.0
  Mg  Mg5  1  0.50000000  0.24663700  0.08123700  1.0
  Mg  Mg6  1  0.50000000  0.00000000  0.30619900  1.0
  Mg  Mg7  1  0.50000000  0.50000000  0.33025200  1.0
  Mg  Mg8  1  0.00000000  0.75170000  0.92778400  1.0
  Mg  Mg9  1  0.00000000  0.24830000  0.92778400  1.0
  Mg  Mg10  1  0.50000000  0.25336300  0.58123700  1.0
  Mg  Mg11  1  0.50000000  0.74663700  0.58123700  1.0
  Mg  Mg12  1  0.50000000  0.50000000  0.80619900  1.0
  Mg  Mg13  1  0.50000000  0.00000000  0.83025200  1.0
  Co  Co14  1  0.00000000  0.00000000  0.16578400  1.0
  Co  Co15  1  0.00000000  0.50000000  0.66578400  1.0

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