Mg14SiNi

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1028378 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg14SiNi

MP-ID

mp-1028378

Elements

Sites

Density

2.1164

g/cm³

Volume

335.06

Å³

Cell a

6.1873

Cell b

6.2520

Cell c

10.0369

α Angle

90.00

β Angle

90.00

γ Angle

120.35

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
8.81	10.0369	46.6	(0,0,1)
16.43	5.3954	7.7	(1,-1,0)
16.60	5.3396	9.5	(1,0,0)
17.67	5.0184	6.3	(0,0,2)
18.67	4.7523	10.7	(1,-1,1)
18.82	4.7140	13.6	(1,0,1)
24.22	3.6746	4.8	(1,-1,2)
24.34	3.6568	4.0	(1,0,2)
28.55	3.1260	1.3	(1,-2,0)
28.86	3.0934	1.8	(2,-1,0)
30.23	2.9562	1.5	(2,-1,1)
30.23	2.9562	1.5	(1,1,1)
31.46	2.8433	2.4	(1,-1,3)
31.56	2.8351	6.4	(1,0,3)
33.21	2.6977	43.7	(2,-2,0)
33.57	2.6698	28.3	(2,0,0)
33.78	2.6534	1.0	(1,-2,2)
34.05	2.6333	2.3	(2,-1,2)
34.77	2.5801	1.2	(2,0,1)
35.79	2.5092	67.8	(0,0,4)
37.86	2.3761	100.0	(2,-2,2)
37.86	2.3761	100.0	(0,2,2)
38.18	2.3570	83.2	(2,0,2)
39.45	2.2841	5.9	(1,-2,3)

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Energy Properties

Formation Energy/atom

0.04905

eV/atom

Energy/atom

-2.07795

eV/atom

Energy above Hull

0.1217

eV/atom

Uncorrected Energy

-2.0780

eV/atom

Volume/atom

20.94

Å³

c/a Ratio

1.6222

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

0.063

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

0.4196

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.462%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1968

smaller = more stable mixing

VEC

2.625

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.375

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacgnha

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1028378

Reference Citation

The crystal structure and related material properties of Mg14SiNi were obtained from the Materials Project database (MP-ID: mp-1028378, 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_Mg14SiNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.18731258
_cell_length_b   6.25201874
_cell_length_c   10.03686374
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.34655611
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14SiNi
_chemical_formula_sum   'Mg14 Si1 Ni1'
_cell_volume   335.06090603
_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  0.17187739  0.33593820  0.62500000  1.0
  Mg  Mg1  1  0.17112536  0.83556218  0.62500000  1.0
  Mg  Mg2  1  0.71433628  0.35549980  0.12500000  1.0
  Mg  Mg3  1  0.66178540  0.33003251  0.62500000  1.0
  Mg  Mg4  1  0.71433628  0.85883549  0.12500000  1.0
  Mg  Mg5  1  0.66178540  0.83175189  0.62500000  1.0
  Mg  Mg6  1  0.31825797  0.16292336  0.34160834  1.0
  Mg  Mg7  1  0.31825797  0.16292336  0.90839166  1.0
  Mg  Mg8  1  0.31825797  0.65533561  0.34160834  1.0
  Mg  Mg9  1  0.31825797  0.65533561  0.90839166  1.0
  Mg  Mg10  1  0.83521517  0.16760809  0.37125685  1.0
  Mg  Mg11  1  0.83521517  0.16760809  0.87874315  1.0
  Mg  Mg12  1  0.82988764  0.66494432  0.37620914  1.0
  Mg  Mg13  1  0.82988764  0.66494432  0.87379086  1.0
  Si  Si14  1  0.15493805  0.82746852  0.12500000  1.0
  Ni  Ni15  1  0.14657834  0.32328867  0.12500000  1.0

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