HfMg6Cr

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1016626 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

HfMg6Cr

MP-ID

mp-1016626

Elements

Sites

Density

3.6580

g/cm³

Volume

341.66

Å³

Cell a

4.9479

Cell b

6.2493

Cell c

11.0496

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
16.04	5.5248	39.3	(0,0,2)
16.30	5.4396	100.0	(0,1,1)
17.93	4.9479	19.2	(1,0,0)
24.15	3.6858	31.4	(1,0,2)
24.32	3.6602	43.5	(1,1,1)
28.12	3.1731	15.5	(0,1,3)
28.57	3.1246	14.1	(0,2,0)
32.41	2.7624	8.6	(0,0,4)
32.93	2.7198	37.0	(0,2,2)
33.55	2.6710	35.0	(1,1,3)
33.93	2.6419	8.3	(1,2,0)
36.31	2.4739	34.7	(2,0,0)
37.28	2.4120	57.6	(1,0,4)
37.74	2.3834	85.4	(1,2,2)
39.93	2.2579	8.4	(2,0,2)
40.04	2.2520	21.5	(2,1,1)
43.43	2.0835	5.1	(0,1,5)
43.74	2.0696	4.1	(0,2,4)
44.25	2.0470	7.5	(0,3,1)
46.55	1.9510	8.3	(2,1,3)
46.84	1.9396	7.3	(2,2,0)
47.34	1.9202	14.5	(1,1,5)
47.63	1.9093	14.1	(1,2,4)
48.10	1.8915	8.1	(1,3,1)

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Energy Properties

Formation Energy/atom

0.22472

eV/atom

Energy/atom

-3.44942

eV/atom

Energy above Hull

0.2442

eV/atom

Uncorrected Energy

-3.4494

eV/atom

Volume/atom

21.35

Å³

c/a Ratio

2.2332

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.6962

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.019600

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)

aaacfwbi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1016626

Reference Citation

The crystal structure and related material properties of HfMg6Cr were obtained from the Materials Project database (MP-ID: mp-1016626, 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   4.94785500
_cell_length_b   6.24925700
_cell_length_c   11.04963600
_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   341.65935827
_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  0.18048000  1.0
  Hf  Hf1  1  0.50000000  0.00000000  0.68048000  1.0
  Mg  Mg2  1  0.00000000  0.74529500  0.08175500  1.0
  Mg  Mg3  1  0.00000000  0.25470500  0.08175500  1.0
  Mg  Mg4  1  0.00000000  0.00000000  0.33276000  1.0
  Mg  Mg5  1  0.50000000  0.25724600  0.41992600  1.0
  Mg  Mg6  1  0.50000000  0.74275400  0.41992600  1.0
  Mg  Mg7  1  0.50000000  0.00000000  0.16430600  1.0
  Mg  Mg8  1  0.00000000  0.24529500  0.58175500  1.0
  Mg  Mg9  1  0.00000000  0.75470500  0.58175500  1.0
  Mg  Mg10  1  0.00000000  0.50000000  0.83276000  1.0
  Mg  Mg11  1  0.50000000  0.75724600  0.91992600  1.0
  Mg  Mg12  1  0.50000000  0.24275400  0.91992600  1.0
  Mg  Mg13  1  0.50000000  0.50000000  0.66430600  1.0
  Cr  Cr14  1  0.00000000  0.50000000  0.31909200  1.0
  Cr  Cr15  1  0.00000000  0.00000000  0.81909200  1.0

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