Nb3SiO10

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1040512 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Nb3SiO10

MP-ID

mp-1040512

Elements

Sites

Density

4.7438

g/cm³

Volume

163.40

Å³

Cell a

4.8218

Cell b

5.4322

Cell c

6.8207

α Angle

102.34

β Angle

109.92

γ Angle

90.64

Space Group

Point Group

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
14.20	6.2387	36.4	(0,0,1)
16.78	5.2844	12.7	(0,1,0)
19.34	4.5902	9.5	(0,1,-1)
19.67	4.5144	2.3	(1,0,0)
19.82	4.4800	9.9	(1,0,-1)
24.47	3.6383	7.7	(0,1,1)
24.74	3.5989	100.0	(1,-1,0)
25.07	3.5519	99.5	(1,1,-1)
27.05	3.2969	44.3	(1,-1,-1)
27.13	3.2871	41.0	(1,1,0)
28.18	3.1670	12.7	(1,0,1)
28.50	3.1317	10.6	(1,0,-2)
28.62	3.1193	97.3	(0,0,2)
29.70	3.0083	4.1	(0,1,-2)
30.15	2.9644	52.0	(1,-1,1)
30.63	2.9190	48.9	(1,1,-2)
33.64	2.6645	3.8	(0,2,-1)
33.93	2.6422	49.4	(0,2,0)
35.60	2.5220	27.2	(1,1,1)
35.71	2.5143	26.4	(1,-1,-2)
36.69	2.4495	2.1	(0,1,2)
37.30	2.4106	23.0	(2,0,-1)
37.85	2.3772	1.3	(1,-2,0)
38.22	2.3549	5.0	(1,2,-1)

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Energy Properties

Formation Energy/atom

-2.81420

eV/atom

Energy/atom

-8.90055

eV/atom

Energy above Hull

0.1628

eV/atom

Uncorrected Energy

-8.4098

eV/atom

Volume/atom

11.67

Å³

c/a Ratio

1.4146

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0019

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.006130

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.714

Element Family

Metalloid-Nonmetal

Solute Fraction

0.286

Interstitial Fraction

0.071

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7589

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.3098

J/mol·K

Ω Parameter

1.5437

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.883%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8004

smaller = more stable mixing

VEC

4.214

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.061

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6908

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.560

Family

Interstitial Alloy

Matrix Element

O · 0.714

Related Tasks

Related computation task IDs (3)

aaaclmja aaaduqph aaadxuee

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1040512

Reference Citation

The crystal structure and related material properties of Nb3SiO10 were obtained from the Materials Project database (MP-ID: mp-1040512, 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_Nb3SiO10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.82175500
_cell_length_b   5.43223908
_cell_length_c   6.82073247
_cell_angle_alpha   102.34370999
_cell_angle_beta   109.91539482
_cell_angle_gamma   90.64394041
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb3SiO10
_chemical_formula_sum   'Nb3 Si1 O10'
_cell_volume   163.39912006
_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
  Nb  Nb0  1  0.90130100  0.27400800  0.29114700  1.0
  Nb  Nb1  1  0.34692900  0.76018200  0.24804600  1.0
  Nb  Nb2  1  0.59807500  0.23116000  0.73122000  1.0
  Si  Si3  1  0.10684400  0.70827600  0.70214500  1.0
  O  O4  1  0.87470000  0.40755400  0.60442000  1.0
  O  O5  1  0.41871900  0.52605300  0.77502000  1.0
  O  O6  1  0.67697500  0.96805800  0.23396800  1.0
  O  O7  1  0.28625700  0.12928300  0.40966700  1.0
  O  O8  1  0.53501900  0.46737900  0.21427300  1.0
  O  O9  1  0.12878600  0.64203500  0.42729300  1.0
  O  O10  1  0.09966000  0.75134900  0.96736000  1.0
  O  O11  1  0.91014200  0.27066400  0.01229700  1.0
  O  O12  1  0.33827700  0.98979300  0.77144000  1.0
  O  O13  1  0.77831600  0.87420700  0.61170400  1.0

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