Mg6ZrCu

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1022617 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg6ZrCu

MP-ID

mp-1022617

Elements

Sites

Density

2.9796

g/cm³

Volume

335.05

Å³

Cell a

4.8833

Cell b

5.9528

Cell c

11.5260

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
15.38	5.7630	47.6	(0,0,2)
16.76	5.2890	5.5	(0,1,1)
18.17	4.8833	30.5	(1,0,0)
23.88	3.7256	26.7	(1,0,2)
24.82	3.5879	4.8	(1,1,1)
27.63	3.2280	3.3	(0,1,3)
30.02	2.9764	9.0	(0,2,0)
31.04	2.8815	12.5	(0,0,4)
33.27	2.6929	11.6	(1,1,3)
33.90	2.6445	41.8	(0,2,2)
35.32	2.5415	11.6	(1,2,0)
36.20	2.4817	68.6	(1,0,4)
36.81	2.4416	42.1	(2,0,0)
38.72	2.3254	100.0	(1,2,2)
40.11	2.2482	8.7	(2,0,2)
40.70	2.2168	1.1	(2,1,1)
42.03	2.1496	5.4	(0,1,5)
43.72	2.0703	4.2	(0,2,4)
46.14	1.9675	6.1	(1,1,5)
46.64	1.9473	1.5	(2,1,3)
47.32	1.9210	1.2	(0,0,6)
47.71	1.9060	9.3	(1,2,4)
48.21	1.8877	4.7	(2,2,0)
48.89	1.8628	6.7	(2,0,4)

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Energy Properties

Formation Energy/atom

0.10076

eV/atom

Energy/atom

-2.70296

eV/atom

Energy above Hull

0.1444

eV/atom

Uncorrected Energy

-2.7030

eV/atom

Volume/atom

20.94

Å³

c/a Ratio

2.3603

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0012

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

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

0.9276

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.784%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1943

smaller = more stable mixing

VEC

3.375

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.438

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

ROM Blended-Feature Radar

Rating & Classification

Related Tasks

Related computation task IDs (1)

aaacgfcj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1022617

Reference Citation

The crystal structure and related material properties of Mg6ZrCu were obtained from the Materials Project database (MP-ID: mp-1022617, 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_Mg6ZrCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.88327300
_cell_length_b   5.95277400
_cell_length_c   11.52594900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6ZrCu
_chemical_formula_sum   'Mg12 Zr2 Cu2'
_cell_volume   335.04804833
_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  0.24903300  0.43257400  1.0
  Mg  Mg1  1  0.50000000  0.75096700  0.43257400  1.0
  Mg  Mg2  1  0.00000000  0.75245700  0.08089800  1.0
  Mg  Mg3  1  0.00000000  0.24754300  0.08089800  1.0
  Mg  Mg4  1  0.00000000  0.00000000  0.33468400  1.0
  Mg  Mg5  1  0.00000000  0.50000000  0.30498800  1.0
  Mg  Mg6  1  0.50000000  0.74903300  0.93257400  1.0
  Mg  Mg7  1  0.50000000  0.25096700  0.93257400  1.0
  Mg  Mg8  1  0.00000000  0.25245700  0.58089800  1.0
  Mg  Mg9  1  0.00000000  0.74754300  0.58089800  1.0
  Mg  Mg10  1  0.00000000  0.50000000  0.83468400  1.0
  Mg  Mg11  1  0.00000000  0.00000000  0.80498800  1.0
  Zr  Zr12  1  0.50000000  0.00000000  0.18437900  1.0
  Zr  Zr13  1  0.50000000  0.50000000  0.68437900  1.0
  Cu  Cu14  1  0.50000000  0.50000000  0.14900200  1.0
  Cu  Cu15  1  0.50000000  0.00000000  0.64900200  1.0

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