NaMg6Cr

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1017309 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

NaMg6Cr

MP-ID

mp-1017309

Elements

Sites

Density

2.0227

g/cm³

Volume

362.56

Å³

Cell a

5.1372

Cell b

6.4271

Cell c

10.9812

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
15.98	5.5469	12.2	(0,1,1)
16.14	5.4906	3.9	(0,0,2)
17.26	5.1372	3.0	(1,0,0)
23.61	3.7691	5.5	(1,1,1)
23.72	3.7513	2.6	(1,0,2)
27.76	3.2135	1.0	(0,2,0)
28.05	3.1807	2.3	(0,1,3)
32.28	2.7734	24.9	(0,2,2)
32.62	2.7453	12.3	(0,0,4)
32.87	2.7244	1.2	(1,2,0)
33.13	2.7043	2.8	(1,1,3)
34.93	2.5686	38.7	(2,0,0)
36.83	2.4405	100.0	(1,2,2)
37.13	2.4212	48.7	(1,0,4)
38.63	2.3308	2.4	(2,1,1)
45.38	1.9984	1.1	(2,1,3)
46.68	1.9460	1.7	(1,3,1)
47.18	1.9266	1.6	(1,1,5)
48.29	1.8845	15.1	(2,2,2)
48.54	1.8756	7.6	(2,0,4)
57.34	1.6068	8.3	(0,4,0)
57.99	1.5904	16.2	(0,2,6)
63.89	1.4570	17.9	(3,2,2)
64.09	1.4529	8.8	(3,0,4)

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Energy Properties

Formation Energy/atom

0.23833

eV/atom

Energy/atom

-2.35887

eV/atom

Energy above Hull

0.2383

eV/atom

Uncorrected Energy

-2.3589

eV/atom

Volume/atom

22.66

Å³

c/a Ratio

2.1376

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.7390

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.024100

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

1.4663

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.142%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1826

smaller = more stable mixing

VEC

2.375

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.218

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacfwyz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1017309

Reference Citation

The crystal structure and related material properties of NaMg6Cr were obtained from the Materials Project database (MP-ID: mp-1017309, 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_NaMg6Cr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13717900
_cell_length_b   6.42705800
_cell_length_c   10.98115000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaMg6Cr
_chemical_formula_sum   'Na2 Mg12 Cr2'
_cell_volume   362.56405182
_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  0.00000000  0.83385600  1.0
  Na  Na1  1  0.50000000  0.50000000  0.33385600  1.0
  Mg  Mg2  1  0.50000000  0.25017900  0.58329100  1.0
  Mg  Mg3  1  0.50000000  0.74982100  0.58329100  1.0
  Mg  Mg4  1  0.00000000  0.23904300  0.41528400  1.0
  Mg  Mg5  1  0.00000000  0.76095700  0.41528400  1.0
  Mg  Mg6  1  0.00000000  0.00000000  0.66434300  1.0
  Mg  Mg7  1  0.00000000  0.00000000  0.17118200  1.0
  Mg  Mg8  1  0.50000000  0.75017900  0.08329100  1.0
  Mg  Mg9  1  0.50000000  0.24982100  0.08329100  1.0
  Mg  Mg10  1  0.00000000  0.73904300  0.91528400  1.0
  Mg  Mg11  1  0.00000000  0.26095700  0.91528400  1.0
  Mg  Mg12  1  0.00000000  0.50000000  0.16434300  1.0
  Mg  Mg13  1  0.00000000  0.50000000  0.67118200  1.0
  Cr  Cr14  1  0.50000000  0.00000000  0.33347400  1.0
  Cr  Cr15  1  0.50000000  0.50000000  0.83347400  1.0

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