Mg14ZrCu

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1027942 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg14ZrCu

MP-ID

mp-1027942

Elements

Sites

Density

2.3575

g/cm³

Volume

348.69

Å³

Cell a

6.3732

Cell b

6.2440

Cell c

10.0510

α Angle

90.00

β Angle

90.00

γ Angle

119.33

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
8.80	10.0510	56.5	(0,0,1)
15.95	5.5561	14.9	(1,0,0)
16.28	5.4435	1.6	(1,-1,0)
17.65	5.0255	11.0	(0,0,2)
18.24	4.8626	19.1	(1,0,1)
18.54	4.7866	1.6	(1,-1,1)
23.87	3.7271	8.6	(1,0,2)
24.10	3.6925	1.3	(1,-1,2)
26.61	3.3504	2.0	(0,0,3)
28.59	3.1220	3.3	(1,-2,0)
29.41	3.0368	2.0	(2,-1,1)
29.97	2.9815	6.0	(1,-2,1)
31.17	2.8691	5.1	(1,0,3)
31.35	2.8532	2.4	(1,-1,3)
32.22	2.7780	11.8	(2,0,0)
32.91	2.7218	30.8	(2,-2,0)
33.30	2.6906	1.5	(2,-1,2)
33.47	2.6777	3.2	(2,0,1)
33.80	2.6519	4.4	(1,-2,2)
34.13	2.6271	3.7	(2,-2,1)
34.13	2.6271	3.7	(0,2,1)
35.73	2.5128	38.6	(0,0,4)
36.97	2.4313	56.3	(2,0,2)
37.58	2.3933	100.0	(2,-2,2)

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Energy Properties

Formation Energy/atom

0.06180

eV/atom

Energy/atom

-2.15529

eV/atom

Energy above Hull

0.0836

eV/atom

Uncorrected Energy

-2.1553

eV/atom

Volume/atom

21.79

Å³

c/a Ratio

1.5771

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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 · 0.875

Element Family

Alkali-AlkEarth

Solute Fraction

0.125

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.4634

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

3.8528

J/mol·K

Ω Parameter

1.0238

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

4.903%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1426

smaller = more stable mixing

VEC

2.688

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.859

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacgmqg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1027942

Reference Citation

The crystal structure and related material properties of Mg14ZrCu were obtained from the Materials Project database (MP-ID: mp-1027942, 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_Mg14ZrCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.37314513
_cell_length_b   6.24399449
_cell_length_c   10.05103901
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.33188428
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14ZrCu
_chemical_formula_sum   'Mg14 Zr1 Cu1'
_cell_volume   348.69245500
_cell_formula_units_Z   1
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  0.17187400  0.33593650  0.62500000  1.0
  Mg  Mg1  1  0.16631511  0.83315706  0.62500000  1.0
  Mg  Mg2  1  0.64167274  0.30769609  0.12500000  1.0
  Mg  Mg3  1  0.66644051  0.33791976  0.62500000  1.0
  Mg  Mg4  1  0.64167274  0.83397565  0.12500000  1.0
  Mg  Mg5  1  0.66644051  0.82851975  0.62500000  1.0
  Mg  Mg6  1  0.33163885  0.16459787  0.36741769  1.0
  Mg  Mg7  1  0.33163885  0.16459787  0.88258231  1.0
  Mg  Mg8  1  0.33163885  0.66704198  0.36741769  1.0
  Mg  Mg9  1  0.33163885  0.66704198  0.88258231  1.0
  Mg  Mg10  1  0.83943968  0.16972034  0.37860179  1.0
  Mg  Mg11  1  0.83943968  0.16972034  0.87139821  1.0
  Mg  Mg12  1  0.85201521  0.67600810  0.35284379  1.0
  Mg  Mg13  1  0.85201521  0.67600810  0.89715621  1.0
  Zr  Zr14  1  0.14455903  0.32227901  0.12500000  1.0
  Cu  Cu15  1  0.19156018  0.84577959  0.12500000  1.0

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