Si4NiO10

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1043826 · Space group: Ccce (#68)

Materials Project API

Basic Information

Formula

Si4NiO10

MP-ID

mp-1043826

Elements

Sites

Density

2.5791

g/cm³

Volume

852.54

Å³

Cell a

7.3352

Cell b

7.3359

Cell c

15.8435

α Angle

90.00

β Angle

90.00

γ Angle

90.10

Space Group

Ccce

Point Group

mmm

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
11.17	7.9218	6.0	(0,0,2)
16.47	5.3825	7.1	(0,1,2)
16.47	5.3822	7.0	(1,0,2)
17.08	5.1916	22.4	(1,-1,0)
17.11	5.1824	21.2	(1,1,0)
20.45	4.3422	6.1	(1,-1,2)
20.48	4.3368	4.9	(1,1,2)
22.45	3.9609	100.0	(0,0,4)
24.27	3.6680	14.2	(0,2,0)
24.27	3.6676	14.2	(2,0,0)
25.56	3.4853	27.9	(0,1,4)
25.56	3.4852	27.8	(1,0,4)
26.78	3.3285	16.0	(0,2,2)
26.79	3.3282	16.0	(2,0,2)
27.75	3.2147	6.3	(1,-2,1)
27.75	3.2145	6.1	(2,-1,1)
27.79	3.2103	6.6	(1,2,1)
27.79	3.2101	6.3	(2,1,1)
28.34	3.1490	5.9	(1,-1,4)
28.36	3.1470	6.4	(1,1,4)
29.45	3.0329	19.1	(1,-2,2)
29.45	3.0327	19.6	(2,-1,2)
29.49	3.0292	19.8	(1,2,2)
29.49	3.0290	19.5	(2,1,2)

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Energy Properties

Formation Energy/atom

-2.54875

eV/atom

Energy/atom

-7.67948

eV/atom

Energy above Hull

0.2355

eV/atom

Uncorrected Energy

-7.0521

eV/atom

Volume/atom

14.21

Å³

c/a Ratio

2.1600

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.9235

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.009290

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.267

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8033

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.6788

J/mol·K

Ω Parameter

1.4126

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

34.703%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7250

smaller = more stable mixing

VEC

4.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.844

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7312

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.490

Family

Interstitial Alloy

Matrix Element

O · 0.667

Related Tasks

Related computation task IDs (1)

aaachkde

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1043826

Reference Citation

The crystal structure and related material properties of Si4NiO10 were obtained from the Materials Project database (MP-ID: mp-1043826, 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_Si4NiO10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.33514688
_cell_length_b   7.33592091
_cell_length_c   15.84352600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.10180489
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si4NiO10
_chemical_formula_sum   'Si16 Ni4 O40'
_cell_volume   852.53969727
_cell_formula_units_Z   4
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
  Si  Si0  1  0.92737500  0.50644500  0.65031300  1.0
  Si  Si1  1  0.57262500  0.99355500  0.65031300  1.0
  Si  Si2  1  0.00743000  0.42848400  0.84842500  1.0
  Si  Si3  1  0.50648600  0.57253100  0.65045200  1.0
  Si  Si4  1  0.99351400  0.92746900  0.65045200  1.0
  Si  Si5  1  0.07104500  0.00647500  0.84946000  1.0
  Si  Si6  1  0.42895500  0.49352500  0.84946000  1.0
  Si  Si7  1  0.49257000  0.07151600  0.84842500  1.0
  Si  Si8  1  0.07262500  0.49355500  0.34968700  1.0
  Si  Si9  1  0.42737500  0.00644500  0.34968700  1.0
  Si  Si10  1  0.99257000  0.57151600  0.15157500  1.0
  Si  Si11  1  0.49351400  0.42746900  0.34954800  1.0
  Si  Si12  1  0.00648600  0.07253100  0.34954800  1.0
  Si  Si13  1  0.92895500  0.99352500  0.15054000  1.0
  Si  Si14  1  0.57104500  0.50647500  0.15054000  1.0
  Si  Si15  1  0.50743000  0.92848400  0.15157500  1.0
  Ni  Ni16  1  0.25000000  0.25000000  0.59157700  1.0
  Ni  Ni17  1  0.75000000  0.75000000  0.90901200  1.0
  Ni  Ni18  1  0.75000000  0.75000000  0.40842300  1.0
  Ni  Ni19  1  0.25000000  0.25000000  0.09098800  1.0
  O  O20  1  0.02959800  0.35319700  0.59237300  1.0
  O  O21  1  0.47040200  0.14680300  0.59237300  1.0
  O  O22  1  0.85547900  0.53101100  0.90695900  1.0
  O  O23  1  0.35710800  0.47409100  0.58864600  1.0
  O  O24  1  0.14289200  0.02590900  0.58864600  1.0
  O  O25  1  0.97224300  0.86063700  0.91297900  1.0
  O  O26  1  0.52775700  0.63936300  0.91297900  1.0
  O  O27  1  0.64452100  0.96898900  0.90695900  1.0
  O  O28  1  0.97040200  0.64680300  0.40762700  1.0
  O  O29  1  0.52959800  0.85319700  0.40762700  1.0
  O  O30  1  0.14452100  0.46898900  0.09304100  1.0
  O  O31  1  0.64289200  0.52590900  0.41135400  1.0
  O  O32  1  0.85710800  0.97409100  0.41135400  1.0
  O  O33  1  0.02775700  0.13936300  0.08702100  1.0
  O  O34  1  0.47224300  0.36063700  0.08702100  1.0
  O  O35  1  0.99774100  0.28948600  0.37032400  1.0
  O  O36  1  0.35547900  0.03101100  0.09304100  1.0
  O  O37  1  0.49774100  0.78948600  0.62967600  1.0
  O  O38  1  0.21144600  0.50352400  0.86906900  1.0
  O  O39  1  0.71034800  0.49659700  0.62993800  1.0
  O  O40  1  0.78965200  0.00340400  0.62993800  1.0
  O  O41  1  0.99753400  0.21161000  0.86893600  1.0
  O  O42  1  0.50246600  0.28839000  0.86893600  1.0
  O  O43  1  0.28855400  0.99647600  0.86906900  1.0
  O  O44  1  0.46137200  0.96142900  0.25045600  1.0
  O  O45  1  0.53717700  0.45891400  0.24962900  1.0
  O  O46  1  0.96282200  0.04108600  0.24962900  1.0
  O  O47  1  0.03862800  0.53857000  0.25045600  1.0
  O  O48  1  0.53862800  0.03857000  0.74954400  1.0
  O  O49  1  0.46282300  0.54108600  0.75037100  1.0
  O  O50  1  0.03717700  0.95891300  0.75037100  1.0
  O  O51  1  0.96137100  0.46143000  0.74954400  1.0
  O  O52  1  0.71144600  0.00352500  0.13093100  1.0
  O  O53  1  0.49753400  0.71161000  0.13106400  1.0
  O  O54  1  0.00246700  0.78839000  0.13106400  1.0
  O  O55  1  0.21034800  0.99659700  0.37006200  1.0
  O  O56  1  0.28965200  0.50340300  0.37006200  1.0
  O  O57  1  0.78855400  0.49647600  0.13093100  1.0
  O  O58  1  0.50225900  0.21051400  0.37032400  1.0
  O  O59  1  0.00226000  0.71051400  0.62967600  1.0

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