HfMg6Cr

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1016625 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

HfMg6Cr

MP-ID

mp-1016625

Elements

Sites

Density

3.6552

g/cm³

Volume

341.91

Å³

Cell a

5.0388

Cell b

6.1790

Cell c

10.9818

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
16.14	5.4909	58.1	(0,0,2)
16.46	5.3851	46.1	(0,1,1)
17.60	5.0388	45.4	(1,0,0)
23.97	3.7125	41.9	(1,0,2)
24.19	3.6793	40.0	(1,1,1)
28.34	3.1494	13.3	(0,1,3)
28.90	3.0895	13.9	(0,2,0)
32.62	2.7455	18.9	(0,0,4)
33.28	2.6926	37.4	(0,2,2)
33.56	2.6707	17.5	(1,1,3)
34.04	2.6338	18.1	(1,2,0)
35.64	2.5194	37.2	(2,0,0)
37.30	2.4108	53.2	(1,0,4)
37.89	2.3748	100.0	(1,2,2)
39.35	2.2899	12.8	(2,0,2)
39.49	2.2820	11.2	(2,1,1)
43.74	2.0695	4.6	(0,1,5)
44.13	2.0522	7.9	(0,2,4)
44.77	2.0244	4.3	(0,3,1)
46.14	1.9674	7.5	(2,1,3)
46.51	1.9525	7.5	(2,2,0)
47.50	1.9143	6.7	(1,1,5)
47.86	1.9006	15.2	(1,2,4)
48.46	1.8784	6.3	(1,3,1)

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Energy Properties

Formation Energy/atom

0.24932

eV/atom

Energy/atom

-3.42481

eV/atom

Energy above Hull

0.2688

eV/atom

Uncorrected Energy

-3.4248

eV/atom

Volume/atom

21.37

Å³

c/a Ratio

2.1795

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.5783

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.022160

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

0.8749

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.762%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1163

smaller = more stable mixing

VEC

2.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.933

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacfwab

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1016625

Reference Citation

The crystal structure and related material properties of HfMg6Cr were obtained from the Materials Project database (MP-ID: mp-1016625, 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_HfMg6Cr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03879300
_cell_length_b   6.17899600
_cell_length_c   10.98179000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMg6Cr
_chemical_formula_sum   'Hf2 Mg12 Cr2'
_cell_volume   341.91453715
_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  0.16815800  1.0
  Hf  Hf1  1  0.50000000  0.00000000  0.66815800  1.0
  Mg  Mg2  1  0.50000000  0.25348600  0.41777800  1.0
  Mg  Mg3  1  0.50000000  0.74651400  0.41777800  1.0
  Mg  Mg4  1  0.00000000  0.75336500  0.08688800  1.0
  Mg  Mg5  1  0.00000000  0.24663500  0.08688800  1.0
  Mg  Mg6  1  0.00000000  0.00000000  0.32737700  1.0
  Mg  Mg7  1  0.00000000  0.50000000  0.33016400  1.0
  Mg  Mg8  1  0.50000000  0.75348600  0.91777800  1.0
  Mg  Mg9  1  0.50000000  0.24651400  0.91777800  1.0
  Mg  Mg10  1  0.00000000  0.25336500  0.58688800  1.0
  Mg  Mg11  1  0.00000000  0.74663500  0.58688800  1.0
  Mg  Mg12  1  0.00000000  0.50000000  0.82737700  1.0
  Mg  Mg13  1  0.00000000  0.00000000  0.83016400  1.0
  Cr  Cr14  1  0.50000000  0.00000000  0.16496400  1.0
  Cr  Cr15  1  0.50000000  0.50000000  0.66496400  1.0

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