NaMg14Ni

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1028352 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

NaMg14Ni

MP-ID

mp-1028352

Elements

Sites

Density

1.9818

g/cm³

Volume

353.55

Å³

Cell a

6.3692

Cell b

6.4308

Cell c

9.9995

α Angle

90.00

β Angle

90.00

γ Angle

120.32

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
8.84	9.9995	9.4	(0,0,1)
15.97	5.5512	7.0	(1,-1,0)
16.12	5.4981	2.6	(1,0,0)
17.74	4.9998	1.6	(0,0,2)
18.28	4.8534	8.3	(1,-1,1)
18.42	4.8178	3.1	(1,0,1)
23.95	3.7151	2.2	(1,-1,2)
24.06	3.6990	1.0	(1,0,2)
28.02	3.1844	1.2	(2,-1,0)
29.44	3.0343	1.4	(2,-1,1)
31.30	2.8576	1.3	(1,-1,3)
32.25	2.7756	24.7	(2,-2,0)
32.57	2.7490	12.7	(2,0,0)
33.51	2.6745	1.1	(2,-2,1)
35.92	2.4999	35.4	(0,0,4)
37.05	2.4267	100.0	(2,-2,2)
37.33	2.4089	48.1	(2,0,2)
39.12	2.3025	2.3	(2,-1,3)
39.54	2.2794	1.3	(1,-1,4)
42.38	2.1329	1.2	(2,-2,3)
46.85	1.9393	1.2	(2,-3,2)
47.32	1.9212	1.1	(3,-1,2)
48.38	1.8815	1.4	(1,-1,5)
49.04	1.8575	7.1	(2,-2,4)

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Energy Properties

Formation Energy/atom

0.08536

eV/atom

Energy/atom

-1.78642

eV/atom

Energy above Hull

0.1141

eV/atom

Uncorrected Energy

-1.7864

eV/atom

Volume/atom

22.10

Å³

c/a Ratio

1.5700

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

0.6627

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.955%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1770

smaller = more stable mixing

VEC

2.438

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.458

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacgnga

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1028352

Reference Citation

The crystal structure and related material properties of NaMg14Ni were obtained from the Materials Project database (MP-ID: mp-1028352, 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_NaMg14Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.36923718
_cell_length_b   6.43075326
_cell_length_c   9.99950160
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.32001746
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaMg14Ni
_chemical_formula_sum   'Na1 Mg14 Ni1'
_cell_volume   353.54828039
_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  0.16471399  0.83235650  0.12500000  1.0
  Mg  Mg1  1  0.16727714  0.33363807  0.62500000  1.0
  Mg  Mg2  1  0.17169052  0.83584476  0.62500000  1.0
  Mg  Mg3  1  0.66894459  0.33908914  0.12500000  1.0
  Mg  Mg4  1  0.66455220  0.32926290  0.62500000  1.0
  Mg  Mg5  1  0.66894459  0.82985445  0.12500000  1.0
  Mg  Mg6  1  0.66455220  0.83528829  0.62500000  1.0
  Mg  Mg7  1  0.32688931  0.17566615  0.36644100  1.0
  Mg  Mg8  1  0.32688931  0.17566615  0.88355900  1.0
  Mg  Mg9  1  0.32688931  0.65122415  0.36644100  1.0
  Mg  Mg10  1  0.32688931  0.65122415  0.88355900  1.0
  Mg  Mg11  1  0.84652528  0.17326314  0.36034445  1.0
  Mg  Mg12  1  0.84652528  0.17326314  0.88965555  1.0
  Mg  Mg13  1  0.83005990  0.66503045  0.38414646  1.0
  Mg  Mg14  1  0.83005990  0.66503045  0.86585354  1.0
  Ni  Ni15  1  0.16859720  0.33429810  0.12500000  1.0

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