Mg6ZrFe

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1022711 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg6ZrFe

MP-ID

mp-1022711

Elements

Sites

Density

3.0312

g/cm³

Volume

320.91

Å³

Cell a

4.9322

Cell b

5.7942

Cell c

11.2293

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
15.78	5.6147	47.5	(0,0,2)
17.22	5.1491	5.9	(0,1,1)
17.98	4.9322	29.6	(1,0,0)
24.02	3.7055	24.4	(1,0,2)
25.00	3.5618	7.8	(1,1,1)
28.39	3.1441	1.7	(0,1,3)
30.86	2.8971	7.8	(0,2,0)
31.88	2.8073	13.4	(0,0,4)
33.81	2.6512	4.5	(1,1,3)
34.85	2.5746	42.1	(0,2,2)
35.95	2.4980	10.1	(1,2,0)
36.43	2.4661	45.5	(2,0,0)
36.84	2.4398	77.4	(1,0,4)
39.48	2.2823	100.0	(1,2,2)
39.93	2.2579	8.9	(2,0,2)
40.56	2.2242	1.4	(2,1,1)
43.20	2.0941	2.0	(0,1,5)
44.96	2.0161	4.3	(0,2,4)
48.48	1.8779	4.2	(2,2,0)
48.65	1.8716	1.4	(0,0,6)
48.80	1.8662	10.1	(1,2,4)
49.18	1.8528	7.6	(2,0,4)
51.30	1.7809	26.7	(2,2,2)
52.28	1.7498	4.5	(1,0,6)

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Energy Properties

Formation Energy/atom

0.21002

eV/atom

Energy/atom

-3.14005

eV/atom

Energy above Hull

0.2631

eV/atom

Uncorrected Energy

-3.1401

eV/atom

Volume/atom

20.06

Å³

c/a Ratio

2.2767

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.2486

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.010120

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

3.1330

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.220%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1712

smaller = more stable mixing

VEC

3.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.313

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacgfem

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1022711

Reference Citation

The crystal structure and related material properties of Mg6ZrFe were obtained from the Materials Project database (MP-ID: mp-1022711, 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

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Raw CIF Data

# generated using pymatgen
data_Mg6ZrFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.93223500
_cell_length_b   5.79417400
_cell_length_c   11.22932600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6ZrFe
_chemical_formula_sum   'Mg12 Zr2 Fe2'
_cell_volume   320.91423646
_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
  Mg  Mg0  1  0.50000000  0.74877800  0.92621900  1.0
  Mg  Mg1  1  0.50000000  0.25122200  0.92621900  1.0
  Mg  Mg2  1  0.00000000  0.24386700  0.58295000  1.0
  Mg  Mg3  1  0.00000000  0.75613300  0.58295000  1.0
  Mg  Mg4  1  0.00000000  0.50000000  0.82935400  1.0
  Mg  Mg5  1  0.00000000  0.00000000  0.80690900  1.0
  Mg  Mg6  1  0.50000000  0.24877800  0.42621900  1.0
  Mg  Mg7  1  0.50000000  0.75122200  0.42621900  1.0
  Mg  Mg8  1  0.00000000  0.74386700  0.08295000  1.0
  Mg  Mg9  1  0.00000000  0.25613300  0.08295000  1.0
  Mg  Mg10  1  0.00000000  0.00000000  0.32935400  1.0
  Mg  Mg11  1  0.00000000  0.50000000  0.30690900  1.0
  Zr  Zr12  1  0.50000000  0.50000000  0.67772900  1.0
  Zr  Zr13  1  0.50000000  0.00000000  0.17772900  1.0
  Fe  Fe14  1  0.50000000  0.00000000  0.66766700  1.0
  Fe  Fe15  1  0.50000000  0.50000000  0.16766700  1.0

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