NaMg14Fe

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1027757 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

NaMg14Fe

MP-ID

mp-1027757

Elements

Sites

Density

1.9883

g/cm³

Volume

350.02

Å³

Cell a

6.3392

Cell b

6.4335

Cell c

9.9600

α Angle

90.00

β Angle

90.00

γ Angle

120.49

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
8.88	9.9600	9.6	(0,0,1)
15.99	5.5437	3.1	(1,-1,0)
15.99	5.5437	3.1	(0,1,0)
16.23	5.4624	2.1	(1,0,0)
17.81	4.9800	1.3	(0,0,2)
18.32	4.8439	6.7	(1,-1,1)
18.53	4.7894	2.5	(1,0,1)
24.02	3.7047	1.4	(1,-1,2)
31.41	2.8483	1.1	(1,-1,3)
32.30	2.7719	24.0	(2,-2,0)
32.79	2.7312	13.0	(2,0,0)
36.07	2.4900	34.6	(0,0,4)
37.12	2.4220	100.0	(2,-2,2)
37.56	2.3947	46.4	(2,0,2)
39.30	2.2924	1.9	(2,-1,3)
39.68	2.2714	1.1	(1,-1,4)
46.87	1.9384	1.1	(2,-3,2)
48.56	1.8747	1.2	(1,-1,5)
49.19	1.8524	13.4	(2,-2,4)
49.54	1.8401	7.5	(2,0,4)
57.28	1.6084	8.6	(2,-4,0)
58.22	1.5846	8.2	(4,-2,0)
58.22	1.5846	8.2	(2,2,0)
65.55	1.4241	15.6	(2,-2,6)

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Energy Properties

Formation Energy/atom

0.18135

eV/atom

Energy/atom

-1.85855

eV/atom

Energy above Hull

0.1814

eV/atom

Uncorrected Energy

-1.8586

eV/atom

Volume/atom

21.88

Å³

c/a Ratio

1.5712

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0093

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

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

17.0690

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.701%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1608

smaller = more stable mixing

VEC

2.313

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.213

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacgmjd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1027757

Reference Citation

The crystal structure and related material properties of NaMg14Fe were obtained from the Materials Project database (MP-ID: mp-1027757, 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_NaMg14Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.33918944
_cell_length_b   6.43354309
_cell_length_c   9.95999833
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.49360378
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaMg14Fe
_chemical_formula_sum   'Na1 Mg14 Fe1'
_cell_volume   350.01942976
_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
  Na  Na0  1  0.16440682  0.83220291  0.12500000  1.0
  Mg  Mg1  1  0.16715855  0.33357878  0.62500000  1.0
  Mg  Mg2  1  0.17267289  0.83633595  0.62500000  1.0
  Mg  Mg3  1  0.66663576  0.33926323  0.12500000  1.0
  Mg  Mg4  1  0.66467435  0.32814669  0.62500000  1.0
  Mg  Mg5  1  0.66663576  0.82737153  0.12500000  1.0
  Mg  Mg6  1  0.66467435  0.83652666  0.62500000  1.0
  Mg  Mg7  1  0.32566429  0.17662109  0.36218291  1.0
  Mg  Mg8  1  0.32566429  0.17662109  0.88781709  1.0
  Mg  Mg9  1  0.32566429  0.64904420  0.36218291  1.0
  Mg  Mg10  1  0.32566429  0.64904420  0.88781709  1.0
  Mg  Mg11  1  0.84757472  0.17378786  0.35741813  1.0
  Mg  Mg12  1  0.84757472  0.17378786  0.89258187  1.0
  Mg  Mg13  1  0.82928016  0.66464058  0.38215921  1.0
  Mg  Mg14  1  0.82928016  0.66464058  0.86784079  1.0
  Fe  Fe15  1  0.17677461  0.33838681  0.12500000  1.0

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