MgSiNiO5

高熵材料 HEA

MP-ID: mp-1046737 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

MgSiNiO5

MP-ID

mp-1046737

Elements

Sites

Density

3.8535

g/cm³

Volume

164.68

Å³

Cell a

5.2912

Cell b

6.8530

Cell c

8.4658

α Angle

90.77

β Angle

143.51

γ Angle

74.49

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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
18.81	4.7171	54.8	(1,0,-1)
18.83	4.7133	50.4	(0,0,1)
20.99	4.2325	30.3	(1,0,-2)
25.36	3.5116	3.3	(1,1,-2)
25.65	3.4733	3.9	(1,-1,-2)
27.54	3.2388	5.8	(0,1,-1)
27.66	3.2249	4.9	(1,-1,-1)
28.15	3.1696	100.0	(1,2,-1)
28.42	3.1402	91.0	(0,2,1)
31.52	2.8388	94.8	(1,0,0)
35.44	2.5331	4.4	(2,1,-2)
35.52	2.5277	48.9	(2,0,-3)
35.54	2.5259	46.2	(1,0,-3)
35.68	2.5162	5.5	(0,1,2)
35.77	2.5101	55.4	(1,2,-2)
36.19	2.4822	54.7	(1,-2,-2)
38.16	2.3586	2.1	(2,0,-2)
38.19	2.3566	3.0	(0,0,2)
38.65	2.3295	3.9	(2,2,-2)
39.07	2.3053	4.3	(0,2,2)
40.12	2.2474	6.3	(0,2,-1)
40.31	2.2377	6.7	(1,-2,-1)
40.90	2.2067	5.2	(1,3,-1)
40.98	2.2025	12.4	(1,1,-3)

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Energy Properties

Formation Energy/atom

-2.14083

eV/atom

Energy/atom

-6.83779

eV/atom

Energy above Hull

0.1898

eV/atom

Uncorrected Energy

-6.0908

eV/atom

Volume/atom

10.29

Å³

c/a Ratio

1.6000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.3574

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.014320

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.625

Element Family

Metalloid-Nonmetal

Solute Fraction

0.375

Interstitial Fraction

0.125

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0735

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9254

J/mol·K

Ω Parameter

1.0291

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.777%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8565

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7744

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacholy aaaeaksa

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1046737

Reference Citation

The crystal structure and related material properties of MgSiNiO5 were obtained from the Materials Project database (MP-ID: mp-1046737, 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_MgSiNiO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.29120751
_cell_length_b   6.85296492
_cell_length_c   8.46574875
_cell_angle_alpha   90.77145015
_cell_angle_beta   143.50532237
_cell_angle_gamma   74.48603172
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSiNiO5
_chemical_formula_sum   'Mg2 Si2 Ni2 O10'
_cell_volume   164.67899958
_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
  Mg  Mg0  1  0.48649800  0.25036000  0.16092100  1.0
  Mg  Mg1  1  0.49706400  0.74302500  0.83082300  1.0
  Si  Si2  1  0.49697700  0.24254900  0.82194500  1.0
  Si  Si3  1  0.49394700  0.74273900  0.17277700  1.0
  Ni  Ni4  1  0.49479200  0.49237700  0.49699100  1.0
  Ni  Ni5  1  0.49476100  0.99234800  0.49726600  1.0
  O  O6  1  0.23751000  0.12359600  0.58528800  1.0
  O  O7  1  0.74076500  0.36730500  0.84105600  1.0
  O  O8  1  0.75447700  0.85987400  0.41133100  1.0
  O  O9  1  0.25174600  0.61593000  0.15328300  1.0
  O  O10  1  0.85580700  0.57742000  0.21954500  1.0
  O  O11  1  0.12760100  0.91716500  0.86310700  1.0
  O  O12  1  0.13333000  0.40891500  0.77333000  1.0
  O  O13  1  0.86188800  0.06856600  0.13201100  1.0
  O  O14  1  0.49972500  0.74273100  0.58940000  1.0
  O  O15  1  0.48994100  0.24187300  0.40496700  1.0

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