Mg(SiNi)6

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1105064 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

Mg(SiNi)6

MP-ID

mp-1105064

Elements

Sites

Density

5.7076

g/cm³

Volume

158.55

Å³

Cell a

4.8945

Cell b

4.9088

Cell c

7.6126

α Angle

90.00

β Angle

90.00

γ Angle

119.90

Space Group

P6/mmm

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
20.88	4.2553	14.6	(0,1,0)
20.94	4.2429	14.3	(1,-1,0)
20.94	4.2429	14.3	(1,0,0)
23.37	3.8063	72.4	(0,0,2)
31.54	2.8370	5.7	(0,1,2)
31.58	2.8333	5.7	(1,-1,2)
31.58	2.8333	5.7	(1,0,2)
35.37	2.5375	2.3	(0,0,3)
36.61	2.4544	1.3	(1,-2,0)
36.61	2.4544	1.3	(1,1,0)
36.72	2.4473	1.3	(2,-1,0)
41.43	2.1795	2.8	(0,1,3)
41.46	2.1778	5.6	(1,-1,3)
42.49	2.1277	35.0	(0,2,0)
42.62	2.1214	68.9	(2,-2,0)
43.89	2.0627	45.2	(1,-2,2)
43.99	2.0585	22.4	(2,-1,2)
47.79	1.9032	33.2	(0,0,4)
49.05	1.8572	50.1	(0,2,2)
49.17	1.8531	100.0	(2,-2,2)
51.82	1.7642	2.8	(1,-2,3)
51.91	1.7615	1.4	(2,-1,3)
52.69	1.7373	8.6	(0,1,4)
52.71	1.7365	17.0	(1,-1,4)

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Energy Properties

Formation Energy/atom

-0.42117

eV/atom

Energy/atom

-5.71834

eV/atom

Energy above Hull

0.0485

eV/atom

Uncorrected Energy

-5.7183

eV/atom

Volume/atom

12.20

Å³

c/a Ratio

1.5554

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0006

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

Si · 0.462

Element Family

Metalloid-Nonmetal

Solute Fraction

0.538

Interstitial Fraction

0.462

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9110

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.5742

J/mol·K

Ω Parameter

0.3138

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.944%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1586

smaller = more stable mixing

VEC

6.615

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-39.763

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8292

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaeghzy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1105064

Reference Citation

The crystal structure and related material properties of Mg(SiNi)6 were obtained from the Materials Project database (MP-ID: mp-1105064, 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_Mg(SiNi)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.89449388
_cell_length_b   4.90883321
_cell_length_c   7.61262700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.90341997
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg(SiNi)6
_chemical_formula_sum   'Mg1 Si6 Ni6'
_cell_volume   158.55249607
_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  0.99998100  0.00000000  0.00000000  1.0
  Si  Si1  1  0.99999300  0.00000000  0.34629800  1.0
  Si  Si2  1  0.99999300  0.00000000  0.65370200  1.0
  Si  Si3  1  0.33298500  0.66601300  0.00000000  1.0
  Si  Si4  1  0.66697200  0.33398700  0.00000000  1.0
  Si  Si5  1  0.33300700  0.66608000  0.50000000  1.0
  Si  Si6  1  0.66692700  0.33392000  0.50000000  1.0
  Ni  Ni7  1  0.49999300  0.00000000  0.25012000  1.0
  Ni  Ni8  1  0.49999000  0.50000300  0.25013600  1.0
  Ni  Ni9  1  0.99998800  0.49999700  0.25013600  1.0
  Ni  Ni10  1  0.49999300  0.00000000  0.74988000  1.0
  Ni  Ni11  1  0.49999000  0.50000300  0.74986400  1.0
  Ni  Ni12  1  0.99998800  0.49999700  0.74986400  1.0

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