NaMg6Cu

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1022102 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

NaMg6Cu

MP-ID

mp-1022102

Elements

Sites

Density

2.2117

g/cm³

Volume

348.92

Å³

Cell a

5.0496

Cell b

6.3207

Cell c

10.9320

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
16.20	5.4719	18.4	(0,1,1)
16.22	5.4660	9.5	(0,0,2)
17.56	5.0496	6.8	(1,0,0)
23.98	3.7109	10.6	(1,1,1)
23.99	3.7091	5.9	(1,0,2)
28.24	3.1603	2.0	(0,2,0)
28.27	3.1569	4.7	(0,1,3)
32.73	2.7359	20.7	(0,2,2)
32.77	2.7330	16.2	(0,0,4)
33.45	2.6789	2.8	(1,2,0)
33.48	2.6769	5.2	(1,1,3)
35.56	2.5248	36.5	(2,0,0)
37.38	2.4056	100.0	(1,2,2)
37.42	2.4035	39.7	(1,0,4)
39.30	2.2925	4.1	(2,1,1)
39.31	2.2921	2.1	(2,0,2)
43.79	2.0672	1.3	(0,2,4)
43.81	2.0663	1.6	(0,1,5)
46.01	1.9726	1.0	(2,2,0)
46.03	1.9718	2.4	(2,1,3)
47.49	1.9144	2.8	(1,3,1)
47.53	1.9131	3.3	(1,2,4)
47.55	1.9124	2.9	(1,1,5)
49.10	1.8555	12.6	(2,2,2)

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Energy Properties

Formation Energy/atom

0.11614

eV/atom

Energy/atom

-4.81221

eV/atom

Energy above Hull

0.1489

eV/atom

Uncorrected Energy

-1.7855

eV/atom

Volume/atom

21.81

Å³

c/a Ratio

2.1649

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0030

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

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

0.8094

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.142%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2467

smaller = more stable mixing

VEC

3.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.864

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacgehc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1022102

Reference Citation

The crystal structure and related material properties of NaMg6Cu were obtained from the Materials Project database (MP-ID: mp-1022102, 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_NaMg6Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04963300
_cell_length_b   6.32066700
_cell_length_c   10.93196200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaMg6Cu
_chemical_formula_sum   'Na2 Mg12 Cu2'
_cell_volume   348.91596316
_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
  Na  Na0  1  0.50000000  0.50000000  0.16975600  1.0
  Na  Na1  1  0.50000000  0.00000000  0.66975600  1.0
  Mg  Mg2  1  0.00000000  0.24394500  0.07898700  1.0
  Mg  Mg3  1  0.00000000  0.75605500  0.07898700  1.0
  Mg  Mg4  1  0.00000000  0.50000000  0.83283300  1.0
  Mg  Mg5  1  0.50000000  0.23895600  0.91201800  1.0
  Mg  Mg6  1  0.50000000  0.76104400  0.91201800  1.0
  Mg  Mg7  1  0.50000000  0.50000000  0.66446800  1.0
  Mg  Mg8  1  0.00000000  0.74394500  0.57898700  1.0
  Mg  Mg9  1  0.00000000  0.25605500  0.57898700  1.0
  Mg  Mg10  1  0.00000000  0.00000000  0.33283300  1.0
  Mg  Mg11  1  0.50000000  0.73895600  0.41201800  1.0
  Mg  Mg12  1  0.50000000  0.26104400  0.41201800  1.0
  Mg  Mg13  1  0.50000000  0.00000000  0.16446800  1.0
  Cu  Cu14  1  0.00000000  0.50000000  0.35093200  1.0
  Cu  Cu15  1  0.00000000  0.00000000  0.85093200  1.0

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